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CAS 162781-05-7 1-(3,5-Bis(trifluoromethyl)phenyl)cyclopentanecarboxylic acid molecular structure lightbox
CAS RN: 162781-05-7

1-(3,5-Bis(trifluoromethyl)phenyl)cyclopentanecarboxylic acid

  • Product code: SSC-070160
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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 162781-05-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

162781-05-7 / 1-[3,5-bis(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid

Standard CAS: 162781-05-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
162781-05-7
Multi CAS
No
Molecular Formula
C14H12F6O2
Molecular Weight
326.230000
Exact Mass
326.074149
SMILES
C1CCC(C1)(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C14H12F6O2/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)12(11(21)22)3-1-2-4-12/h5-7H,1-4H2,(H,21,22)
InChIKey
ATJVRZUWIFGHBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.23
TPSA
37.3

LogP / Solubility

WLOGP
4.62
MLOGP
4.08
XLogP3
4.6
Consensus LogP
4.43
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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