3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C19H9Cl3F3N3S — CID 3279116

About 3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3279116) has the molecular formula C19H9Cl3F3N3S and a molecular weight of 474.72 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3279116
• Molecular Formula: C19H9Cl3F3N3S
• Molecular Weight: 474.72 g/mol
• Exact Mass: 472.95
• IUPAC Name: 3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=CNc1ccc(Cl)c(C(F)(F)F)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1
• InChI: InChI=1S/C19H9Cl3F3N3S/c20-11-1-3-13(16(22)5-11)17-9-29-18(28-17)10(7-26)8-27-12-2-4-15(21)14(6-12)19(23,24)25/h1-6,8-9,27H
• InChIKey: ZPJPNASPXXMFBU-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.72
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3279116) is 3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=CNc1ccc(Cl)c(C(F)(F)F)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1.

What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is ZPJPNASPXXMFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl3F3N3S/c20-11-1-3-13(16(22)5-11)17-9-29-18(28-17)10(7-26)8-27-12-2-4-15(21)14(6-12)19(23,24)25/h1-6,8-9,27H.

What are the key properties of 3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 474.72 g/mol, XLogP of 7.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3279116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).