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CAS 1179671-81-8 2-Fluoro-5-(4-trifluoromethylphenyl)benzoic acid molecular structure lightbox
CAS RN: 1179671-81-8

2-Fluoro-5-(4-trifluoromethylphenyl)benzoic acid

  • Product code: SSC-017815
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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: 5g
  • Available purity: ≥95%
  • 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 1179671-81-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1179671-81-8 / 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoic acid

4-Fluoro-4'-(trifluoromethyl)-[1,1'-biphenyl]-3-carboxylic acid | 2-FLUORO-5-(4-TRIFLUOROMETHYLPHENYL)BENZOIC ACID | 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoic acid

Standard CAS: 1179671-81-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1179671-81-8
Multi CAS
No
Molecular Formula
C14H8F4O2
Molecular Weight
284.200000
Exact Mass
284.046042
SMILES
C1=CC(=CC=C1C2=CC(=C(C=C2)F)C(=O)O)C(F)(F)F
InChI
InChI=1S/C14H8F4O2/c15-12-6-3-9(7-11(12)13(19)20)8-1-4-10(5-2-8)14(16,17)18/h1-7H,(H,19,20)
InChIKey
PCKYUIBYXWKTRM-UHFFFAOYSA-N
Synonyms
4-Fluoro-4'-(trifluoromethyl)-[1,1'-biphenyl]-3-carboxylic acid 2-FLUORO-5-(4-TRIFLUOROMETHYLPHENYL)BENZOIC ACID 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoic acid MFCD18321790 4-Fluoro-4'-(trifluoromethyl)biphenyl-3-carboxylic Acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.8
TPSA
37.3

LogP / Solubility

WLOGP
4.21
MLOGP
3.71
XLogP3
4.1
Consensus LogP
4.01
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46

Drug-likeness / Medicinal Chemistry

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

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