3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile

C15H9ClFN3O — CID 86281410

IUPAC3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile
SMILESN#Cc1cccc(C(C#N)Nc2ccc(F)c(Cl)c2)c1O
InChIInChI=1S/C15H9ClFN3O/c16-12-6-10(4-5-13(12)17)20-14(8-19)11-3-1-2-9(7-18)15(11)21/h1-6,14,20-21H
InChIKeyPNHUONKDXZSEJX-UHFFFAOYSA-N
MW301.71 g/mol
LogP3.73
Rot. Bonds3

About 3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile

3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile (PubChem CID 86281410) has the molecular formula C15H9ClFN3O and a molecular weight of 301.71 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile
PubChem CID86281410
Molecular FormulaC15H9ClFN3O
Molecular Weight301.71 g/mol
Exact Mass301.04
IUPAC Name3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile
SMILESN#Cc1cccc(C(C#N)Nc2ccc(F)c(Cl)c2)c1O
InChIInChI=1S/C15H9ClFN3O/c16-12-6-10(4-5-13(12)17)20-14(8-19)11-3-1-2-9(7-18)15(11)21/h1-6,14,20-21H
InChIKeyPNHUONKDXZSEJX-UHFFFAOYSA-N
XLogP3.73
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile 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-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile
CID 86281808
[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate
CID 86281532
2-[cyano-(3-fluoroanilino)methyl]benzonitrile
CID 107936311
2-(2-chlorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886838
5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile
CID 107936312
2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile
CID 86280857
2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
CID 81145148
N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 90423029
2-(2,4-dichlorophenyl)-2-(4-fluoroanilino)acetonitrile
CID 54886457
2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile
CID 54887298
2-[(4-bromoanilino)-cyanomethyl]benzonitrile
CID 107936305
2-(3-chloro-4-fluoroanilino)pyridine-3-carbonitrile
CID 28832788

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile (CID 86281410) is 3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile is N#Cc1cccc(C(C#N)Nc2ccc(F)c(Cl)c2)c1O.
What is the InChIKey of 3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile?
The InChIKey is PNHUONKDXZSEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3O/c16-12-6-10(4-5-13(12)17)20-14(8-19)11-3-1-2-9(7-18)15(11)21/h1-6,14,20-21H.
What are the key properties of 3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile?
3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile has a molecular weight of 301.71 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 86281410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).