(E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile

C9H5ClFN — CID 14473244

IUPAC(E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile
SMILESN#C/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C9H5ClFN/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1-5H/b3-2+
InChIKeyLULWUOSMQBDVAC-NSCUHMNNSA-N
MW181.60 g/mol
LogP3.02
Rot. Bonds1

About (E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile

(E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile (PubChem CID 14473244) has the molecular formula C9H5ClFN and a molecular weight of 181.60 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile
PubChem CID14473244
Molecular FormulaC9H5ClFN
Molecular Weight181.60 g/mol
Exact Mass181.01
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile
SMILESN#C/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C9H5ClFN/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1-5H/b3-2+
InChIKeyLULWUOSMQBDVAC-NSCUHMNNSA-N
XLogP3.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.60
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile 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 (E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile (CID 14473244) is (E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile is N#C/C=C/c1c(F)cccc1Cl.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile?
The InChIKey is LULWUOSMQBDVAC-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H5ClFN/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1-5H/b3-2+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile?
(E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile has a molecular weight of 181.60 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 14473244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).