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CAS 1093750-93-6 3-(trifluoromethyl)cyclobutane-1-carboxylic acid molecular structure lightbox
CAS RN: 1093750-93-6

3-(trifluoromethyl)cyclobutane-1-carboxylic acid

  • Product code: SSC-010642
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g, 10g, 25g
  • Available purity: ≥97%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1093750-93-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 1 In Stock Shenzhen Inquiry
0.1g -- 0 Out of Stock Shanghai Inquiry
0.1g ≥97% 0 Out of Stock Beijing Inquiry
0.25g -- 0 Out of Stock Hong Kong Inquiry
0.25g ≥97% 0 Out of Stock Beijing Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry
5g -- 0 Out of Stock Shenzhen Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry
10g -- 0 Out of Stock Shanghai Inquiry
10g ≥97% 0 Out of Stock Hong Kong Inquiry
25g -- 0 Out of Stock Shenzhen Inquiry
25g ≥97% 0 Out of Stock Hong Kong Inquiry

1093750-93-6 / 3-(trifluoromethyl)cyclobutane-1-carboxylic acid

3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXYLIC ACID | (1s,3s)-3-(trifluoromethyl)cyclobutane-1-carboxylic acid | RefChem:394132

Standard CAS: 1093750-93-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1093750-93-6
Multi CAS
No
Molecular Formula
C6H7F3O2
Molecular Weight
168.110000
Exact Mass
168.039814
SMILES
C1C(CC1C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H7F3O2/c7-6(8,9)4-1-3(2-4)5(10)11/h3-4H,1-2H2,(H,10,11)
InChIKey
ZSULKAPJHICPKB-UHFFFAOYSA-N
Synonyms
3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXYLIC ACID (1s,3s)-3-(trifluoromethyl)cyclobutane-1-carboxylic acid RefChem:394132 832-810-2 893-474-0

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
29.9
TPSA
37.3

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
1.6
Consensus LogP
1.57
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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