4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid

C15H17FN2O2 — CID 62932786

IUPAC4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc2ccc(F)cc2n1C1CC1
InChIInChI=1S/C15H17FN2O2/c1-9(7-15(19)20)6-14-17-12-5-2-10(16)8-13(12)18(14)11-3-4-11/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,19,20)
InChIKeyFVTFZBSRXIUJMQ-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.16
Rot. Bonds5

About 4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid

4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid (PubChem CID 62932786) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid
PubChem CID62932786
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc2ccc(F)cc2n1C1CC1
InChIInChI=1S/C15H17FN2O2/c1-9(7-15(19)20)6-14-17-12-5-2-10(16)8-13(12)18(14)11-3-4-11/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,19,20)
InChIKeyFVTFZBSRXIUJMQ-UHFFFAOYSA-N
XLogP3.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Bendamustine
CID 65628
Bendamustine Hydrochloride
CID 77082
2-Amino-5,6-dimethyl-benzimidazole-1-pentanoic acid
CID 657047
3-(1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid
CID 2911125
3-(2-Methyl-benzoimidazol-1-YL)-propionic acid hydrochloride
CID 9549352
3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoic acid
CID 937052
4-[1-(4-Chloro-benzyl)-5-fluoro-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953072
{1-[1-(4-Chloro-benzyl)-5-fluoro-1H-benzoimidazol-2-ylmethyl]-cyclopropyl}-acetic acid
CID 14953073
4-[5-Fluoro-1-(4-methylsulfanyl-benzyl)-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953087
4-[1-(4-Bromo-2-fluoro-benzyl)-5-fluoro-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953088
4-[1-(4-Bromo-benzyl)-5-fluoro-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953089
4-[1-(4-Bromo-2-fluoro-benzyl)-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953108

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid (CID 62932786) is 4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1nc2ccc(F)cc2n1C1CC1.
What is the InChIKey of 4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid?
The InChIKey is FVTFZBSRXIUJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-9(7-15(19)20)6-14-17-12-5-2-10(16)8-13(12)18(14)11-3-4-11/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,19,20).
What are the key properties of 4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid?
4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid has a molecular weight of 276.31 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 62932786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).