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CAS 119934-12-2 Bicyclo[1.1.1]pentane, 1-iodo-3-(trifluoromethyl)- molecular structure lightbox
CAS RN: 119934-12-2

Bicyclo[1.1.1]pentane, 1-iodo-3-(trifluoromethyl)-

  • Product code: SSC-020717
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 119934-12-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 1 In Stock Beijing Inquiry

119934-12-2 / 1-iodo-3-(trifluoromethyl)bicyclo[1.1.1]pentane

1-iodo-3-(trifluoromethyl)bicyclo[1.1.1]pentane | 1-iodo-3-(trifluoromethyl)bicyclo(1.1.1)pentane | RefChem:433254

Standard CAS: 119934-12-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119934-12-2
Multi CAS
No
Molecular Formula
C6H6F3I
Molecular Weight
262.010000
Exact Mass
261.946630
SMILES
C1C2(CC1(C2)I)C(F)(F)F
InChI
InChI=1S/C6H6F3I/c7-6(8,9)4-1-5(10,2-4)3-4/h1-3H2
InChIKey
HUDKTQZFLROHKK-UHFFFAOYSA-N
Synonyms
1-iodo-3-(trifluoromethyl)bicyclo[1.1.1]pentane 1-iodo-3-(trifluoromethyl)bicyclo(1.1.1)pentane RefChem:433254 845-014-5 Bicyclo[1.1.1]pentane, 1-iodo-3-(trifluoromethyl)-

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
3
Molar refractivity
39.09
TPSA
0.0000

LogP / Solubility

WLOGP
2.91
MLOGP
2.57
XLogP3
2.9
Consensus LogP
2.79
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Danger
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501

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