3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile

C16H14ClFN2 — CID 107807511

IUPAC3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile
SMILESCC(Cc1cccc(F)c1)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H14ClFN2/c1-11(7-12-3-2-4-14(18)8-12)20-16-6-5-13(10-19)9-15(16)17/h2-6,8-9,11,20H,7H2,1H3
InChIKeyKLZBDDDRRRKUJI-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.39
Rot. Bonds4

About 3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile

3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile (PubChem CID 107807511) has the molecular formula C16H14ClFN2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile
PubChem CID107807511
Molecular FormulaC16H14ClFN2
Molecular Weight288.75 g/mol
Exact Mass288.08
IUPAC Name3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile
SMILESCC(Cc1cccc(F)c1)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H14ClFN2/c1-11(7-12-3-2-4-14(18)8-12)20-16-6-5-13(10-19)9-15(16)17/h2-6,8-9,11,20H,7H2,1H3
InChIKeyKLZBDDDRRRKUJI-UHFFFAOYSA-N
XLogP4.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile 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-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile
CID 114828910
3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 107807278
3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 55182013
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile
CID 133307142
3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
3-bromo-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 78943845
2-chloro-4,6-difluoro-N-[1-(3-fluorophenyl)propan-2-yl]aniline
CID 114830635
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline
CID 114827902
1-N-[1-(3-fluorophenyl)propan-2-yl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115921727
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile (CID 107807511) is 3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile is CC(Cc1cccc(F)c1)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile?
The InChIKey is KLZBDDDRRRKUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2/c1-11(7-12-3-2-4-14(18)8-12)20-16-6-5-13(10-19)9-15(16)17/h2-6,8-9,11,20H,7H2,1H3.
What are the key properties of 3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile?
3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile has a molecular weight of 288.75 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile is sourced from PubChem (CID 107807511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).