2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate

C9H7F3N2O3 — CID 21216041

IUPAC2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
SMILESO.O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C9H5F3N2O2.H2O/c10-9(11,12)8-13-5-2-1-4(7(15)16)3-6(5)14-8;/h1-3H,(H,13,14)(H,15,16);1H2
InChIKeyVBYXPXJHAWRDFT-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.46
Rot. Bonds1

About 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate

2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate (PubChem CID 21216041) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate.

Molecular Properties

Compound Name2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
PubChem CID21216041
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Name2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
SMILESO.O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C9H5F3N2O2.H2O/c10-9(11,12)8-13-5-2-1-4(7(15)16)3-6(5)14-8;/h1-3H,(H,13,14)(H,15,16);1H2
InChIKeyVBYXPXJHAWRDFT-UHFFFAOYSA-N
XLogP1.46
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578
2-(1-hydroxy-2-methylpropan-2-yl)-3H-benzimidazole-5-carboxylic acid
CID 62735128
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 71690227
2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 22097796
[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741065
N-(5-methyl-1,2-oxazol-3-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 71689923
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741069
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 72936321
4-methoxy-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzamide
CID 45494073
2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride
CID 6431732
2-(trifluoromethyl)-3H-benzimidazol-5-amine chloride
CID 53347635
N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 71690232

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate?
The IUPAC name of 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate (CID 21216041) is 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate.
What is the SMILES notation for 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate?
The canonical SMILES for 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate is O.O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate?
The InChIKey is VBYXPXJHAWRDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2.H2O/c10-9(11,12)8-13-5-2-1-4(7(15)16)3-6(5)14-8;/h1-3H,(H,13,14)(H,15,16);1H2.
What are the key properties of 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate?
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate has a molecular weight of 248.16 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate is sourced from PubChem (CID 21216041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).