4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile

C16H14FN5 — CID 118246150

IUPAC4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile
SMILESCN(c1cc(N)c2ncn(C)c2c1)c1ccc(C#N)cc1F
InChIInChI=1S/C16H14FN5/c1-21-9-20-16-13(19)6-11(7-15(16)21)22(2)14-4-3-10(8-18)5-12(14)17/h3-7,9H,19H2,1-2H3
InChIKeyVFNWNVXGMVLRSG-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.93
Rot. Bonds2

About 4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile

4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile (PubChem CID 118246150) has the molecular formula C16H14FN5 and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile
PubChem CID118246150
Molecular FormulaC16H14FN5
Molecular Weight295.32 g/mol
Exact Mass295.12
IUPAC Name4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile
SMILESCN(c1cc(N)c2ncn(C)c2c1)c1ccc(C#N)cc1F
InChIInChI=1S/C16H14FN5/c1-21-9-20-16-13(19)6-11(7-15(16)21)22(2)14-4-3-10(8-18)5-12(14)17/h3-7,9H,19H2,1-2H3
InChIKeyVFNWNVXGMVLRSG-UHFFFAOYSA-N
XLogP2.93
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1-methylbenzimidazole;3-fluoro-4-[(3-methylbenzimidazol-5-yl)amino]benzonitrile;3-fluoro-4-[methyl-(3-methylbenzimidazol-5-yl)amino]benzonitrile
CID 157075572
3-fluoro-4-[[3-methyl-7-[methyl(methylphosphanyl)amino]benzimidazol-5-yl]amino]benzonitrile
CID 138646648
4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 115127265
3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43657358
4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile
CID 66182913
4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile
CID 62970389
4-[(4-amino-1-methylimidazo[4,5-c]pyridin-6-yl)amino]-3-ethylbenzonitrile
CID 145234585
cis-(1R,2R)-N-[6-(4-cyano-N,2-dimethylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 126494518
3-fluoro-4-[methyl(pyrazin-2-ylmethyl)amino]benzonitrile
CID 133433914
4-amino-3-fluorobenzonitrile;methane
CID 174516091
4-[(4-amino-1-methylimidazo[4,5-c]pyridin-6-yl)methylamino]-3-ethylbenzonitrile
CID 126485149
4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile
CID 63593061

Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile (CID 118246150) is 4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile is CN(c1cc(N)c2ncn(C)c2c1)c1ccc(C#N)cc1F.
What is the InChIKey of 4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile?
The InChIKey is VFNWNVXGMVLRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5/c1-21-9-20-16-13(19)6-11(7-15(16)21)22(2)14-4-3-10(8-18)5-12(14)17/h3-7,9H,19H2,1-2H3.
What are the key properties of 4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile?
4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile has a molecular weight of 295.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 118246150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).