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CAS 180918-40-5 3,3,3-TRIFLUORO-2,2-DIMETHYLPROPIONIC ACID molecular structure lightbox
CAS RN: 180918-40-5

3,3,3-TRIFLUORO-2,2-DIMETHYLPROPIONIC ACID

  • Product code: SSC-082205
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 180918-40-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 0 Out of Stock Shanghai Inquiry
0.25g ≥98% 0 Out of Stock Shenzhen Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry
5g ≥98% 0 Out of Stock Shenzhen Inquiry

180918-40-5 / 1-(trifluoromethyl)cyclohexane-1-carboxylic acid

Standard CAS: 180918-40-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
180918-40-5
Multi CAS
No
Molecular Formula
C8H11F3O2
Molecular Weight
196.170000
Exact Mass
196.071114
SMILES
C1CCC(CC1)(C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H11F3O2/c9-8(10,11)7(6(12)13)4-2-1-3-5-7/h1-5H2,(H,12,13)
InChIKey
VFSFTDFBHSFDEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.21
TPSA
37.3

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.8
Consensus LogP
2.55
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-2.08

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)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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