3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile

C9H6ClFN2 — CID 91376209

IUPAC3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile
SMILES[H]/N=C(\CC#N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H6ClFN2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,13H,3H2/b13-9+
InChIKeyLKLYIQZEXQWEFQ-UKTHLTGXSA-N
MW196.61 g/mol
LogP2.76
Rot. Bonds2

About 3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile

3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile (PubChem CID 91376209) has the molecular formula C9H6ClFN2 and a molecular weight of 196.61 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile
PubChem CID91376209
Molecular FormulaC9H6ClFN2
Molecular Weight196.61 g/mol
Exact Mass196.02
IUPAC Name3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile
SMILES[H]/N=C(\CC#N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H6ClFN2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,13H,3H2/b13-9+
InChIKeyLKLYIQZEXQWEFQ-UKTHLTGXSA-N
XLogP2.76
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.61
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile 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 3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile (CID 91376209) is 3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile is [H]/N=C(\CC#N)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile?
The InChIKey is LKLYIQZEXQWEFQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C9H6ClFN2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,13H,3H2/b13-9+.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile?
3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile has a molecular weight of 196.61 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-3-iminopropanenitrile is sourced from PubChem (CID 91376209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).