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CAS 1385694-78-9 4-OXO-1-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANECARBOXYLIC ACID molecular structure lightbox
CAS RN: 1385694-78-9

4-OXO-1-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANECARBOXYLIC ACID

  • Product code: SSC-048570
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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 1385694-78-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1385694-78-9 / 4-oxo-1-(2,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid

Standard CAS: 1385694-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385694-78-9
Multi CAS
No
Molecular Formula
C13H11F3O3
Molecular Weight
272.220000
Exact Mass
272.066029
SMILES
C1CC(CCC1=O)(C2=CC(=C(C=C2F)F)F)C(=O)O
InChI
InChI=1S/C13H11F3O3/c14-9-6-11(16)10(15)5-8(9)13(12(18)19)3-1-7(17)2-4-13/h5-6H,1-4H2,(H,18,19)
InChIKey
ZVLVSCXTGOCSDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.1
TPSA
54.37

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
1.7
Consensus LogP
2.18
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.56

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
1.5

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