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CAS 117186-03-5 5-(TrifluoroMethyl)benzene-1,3-dicarboxylic acid molecular structure lightbox
CAS RN: 117186-03-5

5-(TrifluoroMethyl)benzene-1,3-dicarboxylic acid

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  • Product code: LINT887092
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117186-03-5 / 5-(trifluoromethyl)benzene-1,3-dicarboxylic acid

5-(Trifluoromethyl)benzene-1,3-dicarboxylic acid | 5-(Trifluoromethyl)isophthalic acid | 1,3-Benzenedicarboxylic acid, 5-(trifluoromethyl)-

Standard CAS: 117186-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117186-03-5
Multi CAS
No
Molecular Formula
C9H5F3O4
Molecular Weight
234.130000
Exact Mass
234.013993
SMILES
C1=C(C=C(C=C1C(=O)O)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H5F3O4/c10-9(11,12)6-2-4(7(13)14)1-5(3-6)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey
MFRAUNNXQCRKQI-UHFFFAOYSA-N
Synonyms
5-(Trifluoromethyl)benzene-1,3-dicarboxylic acid 5-(Trifluoromethyl)isophthalic acid 1,3-Benzenedicarboxylic acid, 5-(trifluoromethyl)- MFCD22205769 YSZC321

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.36
TPSA
74.6

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
1.9
Consensus LogP
1.95
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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)
-2.66

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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