4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid

C13H15FN2O2 — CID 62934477

IUPAC4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc2ccc(F)cc2n1C
InChIInChI=1S/C13H15FN2O2/c1-8(6-13(17)18)5-12-15-10-4-3-9(14)7-11(10)16(12)2/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyRZRCBBTXFWPPEE-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.37
Rot. Bonds4

About 4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid

4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid (PubChem CID 62934477) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid
PubChem CID62934477
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc2ccc(F)cc2n1C
InChIInChI=1S/C13H15FN2O2/c1-8(6-13(17)18)5-12-15-10-4-3-9(14)7-11(10)16(12)2/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyRZRCBBTXFWPPEE-UHFFFAOYSA-N
XLogP2.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid
CID 62932786
2-[(6-fluoro-1-methylbenzimidazol-2-yl)methoxy]acetic acid
CID 62376035
1-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-one
CID 83857937
N-ethyl-1-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-amine
CID 62827798
(6-fluoro-1-methylbenzimidazol-2-yl)methanamine
CID 62377229
1-[(6-fluoro-1-methylbenzimidazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 62377222
(2S)-2-amino-N-[2-(6-fluoro-1-methylbenzimidazol-2-yl)ethyl]-4-methylpentanamide
CID 119883594
2-ethoxy-3-(6-fluoro-1-methylbenzimidazol-2-yl)propan-1-amine
CID 114227022
4-(2,5-difluorophenyl)-3-methylbutanoic acid
CID 58950420
(2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid
CID 122050564
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
3-amino-N-[2-(6-fluoro-1-methylbenzimidazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119883587

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid (CID 62934477) is 4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1nc2ccc(F)cc2n1C.
What is the InChIKey of 4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid?
The InChIKey is RZRCBBTXFWPPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-8(6-13(17)18)5-12-15-10-4-3-9(14)7-11(10)16(12)2/h3-4,7-8H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid?
4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid has a molecular weight of 250.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 62934477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).