3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile

C16H15FN2 — CID 107114943

IUPAC3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
SMILESCc1ccccc1N(C)Cc1cccc(C#N)c1F
InChIInChI=1S/C16H15FN2/c1-12-6-3-4-9-15(12)19(2)11-14-8-5-7-13(10-18)16(14)17/h3-9H,11H2,1-2H3
InChIKeyXGRLOOWFSPKHFP-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.64
Rot. Bonds3

About 3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile

3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile (PubChem CID 107114943) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
PubChem CID107114943
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
SMILESCc1ccccc1N(C)Cc1cccc(C#N)c1F
InChIInChI=1S/C16H15FN2/c1-12-6-3-4-9-15(12)19(2)11-14-8-5-7-13(10-18)16(14)17/h3-9H,11H2,1-2H3
InChIKeyXGRLOOWFSPKHFP-UHFFFAOYSA-N
XLogP3.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile 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-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 107118765
3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile
CID 107118536
2-amino-3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 104716346
2-[(N,2-dimethylanilino)methyl]-6-fluorophenol
CID 112616193
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
3-[[cyclopentyl(methyl)amino]methyl]-2-fluorobenzonitrile
CID 103912018
2-[(2,3-dichlorophenyl)methyl-methylamino]benzonitrile
CID 103604235
2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile
CID 103912076
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118791
2-[(4-fluoro-N-methylanilino)methyl]benzonitrile
CID 60964779

Frequently Asked Questions

What is the IUPAC name of 3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile (CID 107114943) is 3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile is Cc1ccccc1N(C)Cc1cccc(C#N)c1F.
What is the InChIKey of 3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is XGRLOOWFSPKHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-12-6-3-4-9-15(12)19(2)11-14-8-5-7-13(10-18)16(14)17/h3-9H,11H2,1-2H3.
What are the key properties of 3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile?
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).