4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile

C16H14ClFN2 — CID 60703914

IUPAC4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
SMILESCN(Cc1ccc(Cl)cc1)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H14ClFN2/c1-20(10-12-3-6-15(17)7-4-12)11-14-5-2-13(9-19)8-16(14)18/h2-8H,10-11H2,1H3
InChIKeyYVTZYXORINNHQY-UHFFFAOYSA-N
MW288.75 g/mol
LogP3.98
Rot. Bonds4

About 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile

4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile (PubChem CID 60703914) has the molecular formula C16H14ClFN2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
PubChem CID60703914
Molecular FormulaC16H14ClFN2
Molecular Weight288.75 g/mol
Exact Mass288.08
IUPAC Name4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
SMILESCN(Cc1ccc(Cl)cc1)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H14ClFN2/c1-20(10-12-3-6-15(17)7-4-12)11-14-5-2-13(9-19)8-16(14)18/h2-8H,10-11H2,1H3
InChIKeyYVTZYXORINNHQY-UHFFFAOYSA-N
XLogP3.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-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

3-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 60703913
3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 32690208
3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 18154389
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 43458571
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluoroaniline
CID 61414831
2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 17423821
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile
CID 61036267

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile (CID 60703914) is 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile is CN(Cc1ccc(Cl)cc1)Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile?
The InChIKey is YVTZYXORINNHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2/c1-20(10-12-3-6-15(17)7-4-12)11-14-5-2-13(9-19)8-16(14)18/h2-8H,10-11H2,1H3.
What are the key properties of 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile?
4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile has a molecular weight of 288.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 60703914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).