2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile

C16H12FN3 — CID 107106233

IUPAC2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCc1ccc(C#N)cc1F
InChIInChI=1S/C16H12FN3/c1-11-3-2-4-13(9-19)16(11)20-10-14-6-5-12(8-18)7-15(14)17/h2-7,20H,10H2,1H3
InChIKeyGCWQQWOZLAEXPE-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.49
Rot. Bonds3

About 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile

2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile (PubChem CID 107106233) has the molecular formula C16H12FN3 and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
PubChem CID107106233
Molecular FormulaC16H12FN3
Molecular Weight265.29 g/mol
Exact Mass265.10
IUPAC Name2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCc1ccc(C#N)cc1F
InChIInChI=1S/C16H12FN3/c1-11-3-2-4-13(9-19)16(11)20-10-14-6-5-12(8-18)7-15(14)17/h2-7,20H,10H2,1H3
InChIKeyGCWQQWOZLAEXPE-UHFFFAOYSA-N
XLogP3.49
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467415
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
CID 63359487
4-[(2-chloro-6-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480866
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
CID 81333601
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
CID 114479886

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile (CID 107106233) is 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile is Cc1cccc(C#N)c1NCc1ccc(C#N)cc1F.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile?
The InChIKey is GCWQQWOZLAEXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3/c1-11-3-2-4-13(9-19)16(11)20-10-14-6-5-12(8-18)7-15(14)17/h2-7,20H,10H2,1H3.
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile?
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile has a molecular weight of 265.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile is sourced from PubChem (CID 107106233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).