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

C20H20BrFN2O2 — CID 14953089

IUPAC4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C20H20BrFN2O2/c1-20(2,11-19(25)26)10-18-23-16-9-15(22)7-8-17(16)24(18)12-13-3-5-14(21)6-4-13/h3-9H,10-12H2,1-2H3,(H,25,26)
InChIKeyKPPIRLCOZYHMMG-UHFFFAOYSA-N
MW419.29 g/mol
LogP5.03
Rot. Bonds6

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

4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 14953089) has the molecular formula C20H20BrFN2O2 and a molecular weight of 419.29 g/mol. Its IUPAC name is 4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID14953089
Molecular FormulaC20H20BrFN2O2
Molecular Weight419.29 g/mol
Exact Mass418.07
IUPAC Name4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C20H20BrFN2O2/c1-20(2,11-19(25)26)10-18-23-16-9-15(22)7-8-17(16)24(18)12-13-3-5-14(21)6-4-13/h3-9H,10-12H2,1-2H3,(H,25,26)
InChIKeyKPPIRLCOZYHMMG-UHFFFAOYSA-N
XLogP5.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.29
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid (CID 14953089) is 4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Br)cc1.
What is the InChIKey of 4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is KPPIRLCOZYHMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O2/c1-20(2,11-19(25)26)10-18-23-16-9-15(22)7-8-17(16)24(18)12-13-3-5-14(21)6-4-13/h3-9H,10-12H2,1-2H3,(H,25,26).
What are the key properties of 4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid?
4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 419.29 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromophenyl)methyl]-5-fluorobenzimidazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 14953089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).