1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid

C15H8FN3O2 — CID 62315454

IUPAC1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid
SMILESN#Cc1cc(-n2cnc3cc(C(=O)O)ccc32)ccc1F
InChIInChI=1S/C15H8FN3O2/c16-12-3-2-11(5-10(12)7-17)19-8-18-13-6-9(15(20)21)1-4-14(13)19/h1-6,8H,(H,20,21)
InChIKeyOCRBBLQCIAMREX-UHFFFAOYSA-N
MW281.25 g/mol
LogP2.73
Rot. Bonds2

About 1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid

1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid (PubChem CID 62315454) has the molecular formula C15H8FN3O2 and a molecular weight of 281.25 g/mol. Its IUPAC name is 1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid
PubChem CID62315454
Molecular FormulaC15H8FN3O2
Molecular Weight281.25 g/mol
Exact Mass281.06
IUPAC Name1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid
SMILESN#Cc1cc(-n2cnc3cc(C(=O)O)ccc32)ccc1F
InChIInChI=1S/C15H8FN3O2/c16-12-3-2-11(5-10(12)7-17)19-8-18-13-6-9(15(20)21)1-4-14(13)19/h1-6,8H,(H,20,21)
InChIKeyOCRBBLQCIAMREX-UHFFFAOYSA-N
XLogP2.73
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid (CID 62315454) is 1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid is N#Cc1cc(-n2cnc3cc(C(=O)O)ccc32)ccc1F.
What is the InChIKey of 1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid?
The InChIKey is OCRBBLQCIAMREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8FN3O2/c16-12-3-2-11(5-10(12)7-17)19-8-18-13-6-9(15(20)21)1-4-14(13)19/h1-6,8H,(H,20,21).
What are the key properties of 1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid?
1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid has a molecular weight of 281.25 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-fluorophenyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 62315454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).