2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile

C14H9Cl2FN2 — CID 143994546

IUPAC2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile
SMILESN#CCNc1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C14H9Cl2FN2/c15-12-4-1-9(7-14(12)17)11-3-2-10(8-13(11)16)19-6-5-18/h1-4,7-8,19H,6H2
InChIKeyHNXDMSQLRMDJBN-UHFFFAOYSA-N
MW295.14 g/mol
LogP4.73
Rot. Bonds3

About 2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile

2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile (PubChem CID 143994546) has the molecular formula C14H9Cl2FN2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile
PubChem CID143994546
Molecular FormulaC14H9Cl2FN2
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile
SMILESN#CCNc1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C14H9Cl2FN2/c15-12-4-1-9(7-14(12)17)11-3-2-10(8-13(11)16)19-6-5-18/h1-4,7-8,19H,6H2
InChIKeyHNXDMSQLRMDJBN-UHFFFAOYSA-N
XLogP4.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile?
The IUPAC name of 2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile (CID 143994546) is 2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile.
What is the SMILES notation for 2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile?
The canonical SMILES for 2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile is N#CCNc1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile?
The InChIKey is HNXDMSQLRMDJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN2/c15-12-4-1-9(7-14(12)17)11-3-2-10(8-13(11)16)19-6-5-18/h1-4,7-8,19H,6H2.
What are the key properties of 2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile?
2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile has a molecular weight of 295.14 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(4-chloro-3-fluorophenyl)anilino]acetonitrile is sourced from PubChem (CID 143994546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).