3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid

C12H11F3N2O3 — CID 82790939

IUPAC3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESCC(CO)n1c(C(F)(F)F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H11F3N2O3/c1-6(5-18)17-9-4-7(10(19)20)2-3-8(9)16-11(17)12(13,14)15/h2-4,6,18H,5H2,1H3,(H,19,20)
InChIKeyZRHQMVWZIOYDPH-UHFFFAOYSA-N
MW288.23 g/mol
LogP2.31
Rot. Bonds3

About 3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid

3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (PubChem CID 82790939) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
PubChem CID82790939
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Name3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESCC(CO)n1c(C(F)(F)F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H11F3N2O3/c1-6(5-18)17-9-4-7(10(19)20)2-3-8(9)16-11(17)12(13,14)15/h2-4,6,18H,5H2,1H3,(H,19,20)
InChIKeyZRHQMVWZIOYDPH-UHFFFAOYSA-N
XLogP2.31
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82768907
N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide
CID 166414496
3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82790563
3-(2-amino-2-oxoethyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82790528
2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-5-carboxylic acid
CID 82773471
1-(2,2-difluoroethyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 115408209
1-(dimethylamino)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 83019939
3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82790987
2-tert-butyl-3-(3-methylbutyl)benzimidazole-5-carboxylic acid
CID 82768908
3-butan-2-ylbenzotriazole-5-carboxylic acid
CID 82784400
3-(4-methylpentan-2-yl)benzotriazole-5-carboxylic acid
CID 82784687

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (CID 82790939) is 3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is CC(CO)n1c(C(F)(F)F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The InChIKey is ZRHQMVWZIOYDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-6(5-18)17-9-4-7(10(19)20)2-3-8(9)16-11(17)12(13,14)15/h2-4,6,18H,5H2,1H3,(H,19,20).
What are the key properties of 3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid has a molecular weight of 288.23 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).