3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid

C16H12F2N2O2 — CID 82146187

IUPAC3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid
SMILESO=C(O)CCn1c(-c2ccccc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C16H12F2N2O2/c17-11-8-13-14(9-12(11)18)20(7-6-15(21)22)16(19-13)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,21,22)
InChIKeyAXPBZKCUSYNKRX-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.46
Rot. Bonds4

About 3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid

3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid (PubChem CID 82146187) has the molecular formula C16H12F2N2O2 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid
PubChem CID82146187
Molecular FormulaC16H12F2N2O2
Molecular Weight302.28 g/mol
Exact Mass302.09
IUPAC Name3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid
SMILESO=C(O)CCn1c(-c2ccccc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C16H12F2N2O2/c17-11-8-13-14(9-12(11)18)20(7-6-15(21)22)16(19-13)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,21,22)
InChIKeyAXPBZKCUSYNKRX-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propan-1-amine
CID 82146184
3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid
CID 94748004
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
CID 94747971
3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid
CID 65216110
3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82145292
3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid
CID 79193832
3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid
CID 62803527
3-(6-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)propanoic acid
CID 82061511
3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid
CID 62805309
3-[5-acetyl-2-(2-fluorophenyl)benzimidazol-1-yl]propanoic acid
CID 82142189
3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid
CID 62803528
3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid
CID 103164563

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid (CID 82146187) is 3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid is O=C(O)CCn1c(-c2ccccc2)nc2cc(F)c(F)cc21.
What is the InChIKey of 3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid?
The InChIKey is AXPBZKCUSYNKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O2/c17-11-8-13-14(9-12(11)18)20(7-6-15(21)22)16(19-13)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,21,22).
What are the key properties of 3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid?
3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid has a molecular weight of 302.28 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 82146187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).