2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile

C21H17ClFN3 — CID 155539409

IUPAC2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2ccc(F)nc2)ccc1C
InChIInChI=1S/C21H17ClFN3/c1-3-26(18-8-6-16(12-24)19(22)11-18)20-10-15(5-4-14(20)2)17-7-9-21(23)25-13-17/h4-11,13H,3H2,1-2H3
InChIKeyYNWHDBCRHUSASL-UHFFFAOYSA-N
MW365.84 g/mol
LogP5.88
Rot. Bonds4

About 2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile

2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile (PubChem CID 155539409) has the molecular formula C21H17ClFN3 and a molecular weight of 365.84 g/mol. Its IUPAC name is 2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile
PubChem CID155539409
Molecular FormulaC21H17ClFN3
Molecular Weight365.84 g/mol
Exact Mass365.11
IUPAC Name2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2ccc(F)nc2)ccc1C
InChIInChI=1S/C21H17ClFN3/c1-3-26(18-8-6-16(12-24)19(22)11-18)20-10-15(5-4-14(20)2)17-7-9-21(23)25-13-17/h4-11,13H,3H2,1-2H3
InChIKeyYNWHDBCRHUSASL-UHFFFAOYSA-N
XLogP5.88
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.84
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile?
The IUPAC name of 2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile (CID 155539409) is 2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile?
The canonical SMILES for 2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile is CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2ccc(F)nc2)ccc1C.
What is the InChIKey of 2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile?
The InChIKey is YNWHDBCRHUSASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3/c1-3-26(18-8-6-16(12-24)19(22)11-18)20-10-15(5-4-14(20)2)17-7-9-21(23)25-13-17/h4-11,13H,3H2,1-2H3.
What are the key properties of 2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile?
2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile has a molecular weight of 365.84 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[N-ethyl-5-(6-fluoro-3-pyridinyl)-2-methylanilino]benzonitrile is sourced from PubChem (CID 155539409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).