3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile

C16H13FN4 — CID 118235322

IUPAC3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile
SMILESCN(c1ccc2ncn(C)c2c1)c1ccc(C#N)cc1F
InChIInChI=1S/C16H13FN4/c1-20-10-19-14-5-4-12(8-16(14)20)21(2)15-6-3-11(9-18)7-13(15)17/h3-8,10H,1-2H3
InChIKeyOEHLVXUBESOUTE-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.35
Rot. Bonds2

About 3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile

3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile (PubChem CID 118235322) has the molecular formula C16H13FN4 and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile
PubChem CID118235322
Molecular FormulaC16H13FN4
Molecular Weight280.31 g/mol
Exact Mass280.11
IUPAC Name3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile
SMILESCN(c1ccc2ncn(C)c2c1)c1ccc(C#N)cc1F
InChIInChI=1S/C16H13FN4/c1-20-10-19-14-5-4-12(8-16(14)20)21(2)15-6-3-11(9-18)7-13(15)17/h3-8,10H,1-2H3
InChIKeyOEHLVXUBESOUTE-UHFFFAOYSA-N
XLogP3.35
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile (CID 118235322) is 3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile is CN(c1ccc2ncn(C)c2c1)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile?
The InChIKey is OEHLVXUBESOUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4/c1-20-10-19-14-5-4-12(8-16(14)20)21(2)15-6-3-11(9-18)7-13(15)17/h3-8,10H,1-2H3.
What are the key properties of 3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile?
3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile has a molecular weight of 280.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile is sourced from PubChem (CID 118235322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).