(E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile

C14H9ClFN3 — CID 144623127

IUPAC(E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile
SMILESN#C/C=C/c1ccc(Nc2nc(Cl)ccc2F)cc1
InChIInChI=1S/C14H9ClFN3/c15-13-8-7-12(16)14(19-13)18-11-5-3-10(4-6-11)2-1-9-17/h1-8H,(H,18,19)/b2-1+
InChIKeyHJDZMQMBQZJEHP-OWOJBTEDSA-N
MW273.70 g/mol
LogP4.15
Rot. Bonds3

About (E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile

(E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile (PubChem CID 144623127) has the molecular formula C14H9ClFN3 and a molecular weight of 273.70 g/mol. Its IUPAC name is (E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile
PubChem CID144623127
Molecular FormulaC14H9ClFN3
Molecular Weight273.70 g/mol
Exact Mass273.05
IUPAC Name(E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile
SMILESN#C/C=C/c1ccc(Nc2nc(Cl)ccc2F)cc1
InChIInChI=1S/C14H9ClFN3/c15-13-8-7-12(16)14(19-13)18-11-5-3-10(4-6-11)2-1-9-17/h1-8H,(H,18,19)/b2-1+
InChIKeyHJDZMQMBQZJEHP-OWOJBTEDSA-N
XLogP4.15
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.70
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]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-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile (CID 144623127) is (E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile is N#C/C=C/c1ccc(Nc2nc(Cl)ccc2F)cc1.
What is the InChIKey of (E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile?
The InChIKey is HJDZMQMBQZJEHP-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H9ClFN3/c15-13-8-7-12(16)14(19-13)18-11-5-3-10(4-6-11)2-1-9-17/h1-8H,(H,18,19)/b2-1+.
What are the key properties of (E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile?
(E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile has a molecular weight of 273.70 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile is sourced from PubChem (CID 144623127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).