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CAS 1034188-31-2 4-(cyclohex-1-en-1-yl)-3-(trifluoromethyl)benzoic acid molecular structure lightbox
CAS RN: 1034188-31-2

4-(cyclohex-1-en-1-yl)-3-(trifluoromethyl)benzoic acid

  • Product code: SSC-004942
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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: 1g
  • 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 1034188-31-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1034188-31-2 / 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid

4-(Cyclohex-1-en-1-yl)-3-(trifluoromethyl)benzoic acid | MFCD30146450 | 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid

Standard CAS: 1034188-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1034188-31-2
Multi CAS
No
Molecular Formula
C14H13F3O2
Molecular Weight
270.250000
Exact Mass
270.086764
SMILES
C1CCC(=CC1)C2=C(C=C(C=C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C14H13F3O2/c15-14(16,17)12-8-10(13(18)19)6-7-11(12)9-4-2-1-3-5-9/h4,6-8H,1-3,5H2,(H,18,19)
InChIKey
GBPKMRHYCIDENN-UHFFFAOYSA-N
Synonyms
4-(Cyclohex-1-en-1-yl)-3-(trifluoromethyl)benzoic acid MFCD30146450 4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid 4-(1-cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid 2-(Trifluoromethyl)-2',3',4',5'-tetrahydro-[1,1'-biphenyl]-4-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.85
TPSA
37.3

LogP / Solubility

WLOGP
4.36
MLOGP
3.85
XLogP3
4.1
Consensus LogP
4.1
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.27

Drug-likeness / Medicinal Chemistry

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

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