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CAS 1630038-64-0 2-(trifluoromethoxy)cyclohexane-1-carboxylic acid molecular structure lightbox
CAS RN: 1630038-64-0

2-(trifluoromethoxy)cyclohexane-1-carboxylic acid

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Batchno.20251207 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
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1630038-64-0 / 2-(trifluoromethoxy)cyclohexane-1-carboxylic acid

2-(trifluoromethoxy)cyclohexane-1-carboxylic acid | MFCD31705283 | H20016

Standard CAS: 1630038-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1630038-64-0
Multi CAS
No
Molecular Formula
C8F3H11O3
Molecular Weight
212.170000
Exact Mass
212.066029
SMILES
C1CCC(C(C1)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C8H11F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h5-6H,1-4H2,(H,12,13)
InChIKey
XOGSAPASFNJFLA-UHFFFAOYSA-N
Synonyms
2-(trifluoromethoxy)cyclohexane-1-carboxylic acid MFCD31705283 H20016 2-(trifluoromethoxy)cyclohexane-1-carboxylicacid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.52
TPSA
46.53

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2.3
Consensus LogP
2.13
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-2.48

Drug-likeness / Medicinal Chemistry

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

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