4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid

C20H19BrF2N2O2 — CID 14953088

IUPAC4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C20H19BrF2N2O2/c1-20(2,10-19(26)27)9-18-24-16-8-14(22)5-6-17(16)25(18)11-12-3-4-13(21)7-15(12)23/h3-8H,9-11H2,1-2H3,(H,26,27)
InChIKeyNAPVHZKPFWCRQV-UHFFFAOYSA-N
MW437.28 g/mol
LogP5.17
Rot. Bonds6

About 4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid

4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 14953088) has the molecular formula C20H19BrF2N2O2 and a molecular weight of 437.28 g/mol. Its IUPAC name is 4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID14953088
Molecular FormulaC20H19BrF2N2O2
Molecular Weight437.28 g/mol
Exact Mass436.06
IUPAC Name4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C20H19BrF2N2O2/c1-20(2,10-19(26)27)9-18-24-16-8-14(22)5-6-17(16)25(18)11-12-3-4-13(21)7-15(12)23/h3-8H,9-11H2,1-2H3,(H,26,27)
InChIKeyNAPVHZKPFWCRQV-UHFFFAOYSA-N
XLogP5.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.28
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid (CID 14953088) is 4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Br)cc1F.
What is the InChIKey of 4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is NAPVHZKPFWCRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF2N2O2/c1-20(2,10-19(26)27)9-18-24-16-8-14(22)5-6-17(16)25(18)11-12-3-4-13(21)7-15(12)23/h3-8H,9-11H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid?
4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 437.28 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromo-2-fluorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 14953088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).