3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid

C16H13FN2O3 — CID 171064427

IUPAC3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid
SMILESCC(O)c1c(F)cc(C(=O)O)cc1-c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H13FN2O3/c1-8(20)15-11(4-10(16(21)22)5-12(15)17)9-2-3-13-14(6-9)19-7-18-13/h2-8,20H,1H3,(H,18,19)(H,21,22)
InChIKeyOOHGPFMVTMLJIQ-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.12
Rot. Bonds3

About 3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid

3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid (PubChem CID 171064427) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid
PubChem CID171064427
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid
SMILESCC(O)c1c(F)cc(C(=O)O)cc1-c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H13FN2O3/c1-8(20)15-11(4-10(16(21)22)5-12(15)17)9-2-3-13-14(6-9)19-7-18-13/h2-8,20H,1H3,(H,18,19)(H,21,22)
InChIKeyOOHGPFMVTMLJIQ-UHFFFAOYSA-N
XLogP3.12
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3H-benzimidazol-5-yl)-4-(1-hydroxyethyl)benzamide
CID 171064601
4-(3H-benzimidazol-5-yl)-3-fluorobenzamide
CID 175532985
[2-(3H-benzimidazol-5-yl)phenyl]-phenylmethanone
CID 90027627
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445
2-(3H-benzimidazol-5-yl)phenol
CID 162260962
3-(3H-benzimidazol-5-yl)-N,N-dimethylbenzamide
CID 175533007
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
2-(3H-benzimidazol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 82373683
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
(E)-3-[4-(3H-benzimidazol-5-yl)-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
CID 59031318
N-methyl-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 43420531
2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82500263

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid (CID 171064427) is 3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid is CC(O)c1c(F)cc(C(=O)O)cc1-c1ccc2nc[nH]c2c1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid?
The InChIKey is OOHGPFMVTMLJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c1-8(20)15-11(4-10(16(21)22)5-12(15)17)9-2-3-13-14(6-9)19-7-18-13/h2-8,20H,1H3,(H,18,19)(H,21,22).
What are the key properties of 3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid?
3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid has a molecular weight of 300.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-5-fluoro-4-(1-hydroxyethyl)benzoic acid is sourced from PubChem (CID 171064427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).