4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile

C15H9ClFN3 — CID 63359487

IUPAC4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNc2ccc(Cl)cc2C#N)c(F)c1
InChIInChI=1S/C15H9ClFN3/c16-13-3-4-15(12(6-13)8-19)20-9-11-2-1-10(7-18)5-14(11)17/h1-6,20H,9H2
InChIKeyBRRIVTOXWTYSLF-UHFFFAOYSA-N
MW285.71 g/mol
LogP3.83
Rot. Bonds3

About 4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile

4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile (PubChem CID 63359487) has the molecular formula C15H9ClFN3 and a molecular weight of 285.71 g/mol. Its IUPAC name is 4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
PubChem CID63359487
Molecular FormulaC15H9ClFN3
Molecular Weight285.71 g/mol
Exact Mass285.05
IUPAC Name4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNc2ccc(Cl)cc2C#N)c(F)c1
InChIInChI=1S/C15H9ClFN3/c16-13-3-4-15(12(6-13)8-19)20-9-11-2-1-10(7-18)5-14(11)17/h1-6,20H,9H2
InChIKeyBRRIVTOXWTYSLF-UHFFFAOYSA-N
XLogP3.83
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-chloro-2-cyanoanilino)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

4-chloro-3-[(4-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 114842499
3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 79034004
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79769186
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 107106233
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid
CID 81312382

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile (CID 63359487) is 4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile is N#Cc1ccc(CNc2ccc(Cl)cc2C#N)c(F)c1.
What is the InChIKey of 4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile?
The InChIKey is BRRIVTOXWTYSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3/c16-13-3-4-15(12(6-13)8-19)20-9-11-2-1-10(7-18)5-14(11)17/h1-6,20H,9H2.
What are the key properties of 4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile?
4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile has a molecular weight of 285.71 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 63359487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).