2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid

C11H6F6N2O2 — CID 103310108

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(C(C(F)(F)F)C(F)(F)F)nc12
InChIInChI=1S/C11H6F6N2O2/c12-10(13,14)7(11(15,16)17)8-18-5-3-1-2-4(9(20)21)6(5)19-8/h1-3,7H,(H,18,19)(H,20,21)
InChIKeyJPGBOZITTJSKMT-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.47
Rot. Bonds2

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 103310108) has the molecular formula C11H6F6N2O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid
PubChem CID103310108
Molecular FormulaC11H6F6N2O2
Molecular Weight312.17 g/mol
Exact Mass312.03
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(C(C(F)(F)F)C(F)(F)F)nc12
InChIInChI=1S/C11H6F6N2O2/c12-10(13,14)7(11(15,16)17)8-18-5-3-1-2-4(9(20)21)6(5)19-8/h1-3,7H,(H,18,19)(H,20,21)
InChIKeyJPGBOZITTJSKMT-UHFFFAOYSA-N
XLogP3.47
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 58932987
2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 67915177
2-(hydroxymethyl)-1H-benzimidazole-4-carboxylic acid
CID 19759729
[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazol-4-yl]methanamine
CID 103311170
2-tert-butyl-1H-benzimidazole-4-carboxylic acid
CID 58856136
2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride
CID 66811072
2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 63017647
2-[(4-fluorophenyl)methyl]-1H-benzimidazole-4-carboxylic acid
CID 63032815
2-sulfamoyl-1H-benzimidazole-4-carboxylic acid
CID 18355034
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-imidazo[4,5-b]pyridine
CID 103310076
2-(5-fluoro-3-pyridinyl)-1H-benzimidazole-4-carboxylic acid
CID 113452902
2-(3-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63032812

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid (CID 103310108) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(C(C(F)(F)F)C(F)(F)F)nc12.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is JPGBOZITTJSKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6N2O2/c12-10(13,14)7(11(15,16)17)8-18-5-3-1-2-4(9(20)21)6(5)19-8/h1-3,7H,(H,18,19)(H,20,21).
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 312.17 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 103310108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).