6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid

C14H8BrF2N3O2 — CID 21114208

IUPAC6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C14H8BrF2N3O2/c15-6-1-2-9(8(16)3-6)20-12-7(14(21)22)4-10-13(11(12)17)19-5-18-10/h1-5,20H,(H,18,19)(H,21,22)
InChIKeyGXMHFZUMJZYEOJ-UHFFFAOYSA-N
MW368.14 g/mol
LogP4.05
Rot. Bonds3

About 6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid

6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid (PubChem CID 21114208) has the molecular formula C14H8BrF2N3O2 and a molecular weight of 368.14 g/mol. Its IUPAC name is 6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
PubChem CID21114208
Molecular FormulaC14H8BrF2N3O2
Molecular Weight368.14 g/mol
Exact Mass366.98
IUPAC Name6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C14H8BrF2N3O2/c15-6-1-2-9(8(16)3-6)20-12-7(14(21)22)4-10-13(11(12)17)19-5-18-10/h1-5,20H,(H,18,19)(H,21,22)
InChIKeyGXMHFZUMJZYEOJ-UHFFFAOYSA-N
XLogP4.05
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.14
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone
CID 58890637
6-(4-bromo-2-methylanilino)-N-cyclopropyl-7-fluoro-N-methoxy-3H-benzimidazole-5-carboxamide
CID 174480602
2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol
CID 141078277
2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one
CID 174467688
4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 90767040
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate
CID 68817775
2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol
CID 68817961
methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate
CID 142807797
7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid
CID 67083711
2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
CID 25051236
8-(4-bromo-2-fluoroanilino)imidazo[1,5-a]pyridine-7-carboxylic acid
CID 68649878
4-bromo-2-(2,4-difluoroanilino)benzoic acid
CID 139804641

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid (CID 21114208) is 6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid is O=C(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1F.
What is the InChIKey of 6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid?
The InChIKey is GXMHFZUMJZYEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2N3O2/c15-6-1-2-9(8(16)3-6)20-12-7(14(21)22)4-10-13(11(12)17)19-5-18-10/h1-5,20H,(H,18,19)(H,21,22).
What are the key properties of 6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid?
6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid has a molecular weight of 368.14 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 21114208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).