2-[(2-cyano-3-fluorophenyl)amino]ethyl N-(trichloroethenyl)carbamate

• ChemBase ID: 95605
• Molecular Formular: C12H9Cl3FN3O2
• Molecular Mass: 352.5761632
• Monoisotopic Mass: 350.9744378
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)OCCNc1c(c(ccc1)F)C#N
• Canonical SMILES: N#Cc1c(NCCOC(=O)NC(=C(Cl)Cl)Cl)cccc1F
• InChI: InChI=1S/C12H9Cl3FN3O2/c13-10(14)11(15)19-12(20)21-5-4-18-9-3-1-2-8(16)7(9)6-17/h1-3,18H,4-5H2,(H,19,20)
• InChIKey: LJQDYSYVMNLBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-cyano-3-fluorophenyl)amino]ethyl N-(trichloroethenyl)carbamate
• IUPAC Traditional name: 2-[(2-cyano-3-fluorophenyl)amino]ethyl N-(trichloroethenyl)carbamate
• Synonyms: 2-(2-cyano-3-fluoroanilino)ethyl N-(1,2,2-trichlorovinyl)carbamate

Database IDs

• MDL Number: MFCD00119998
• PubChem SID: 162082254
• PubChem CID: 2780074

CALCULATED PROPERTIES

• Acid pKa: 11.140238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.156342
• LogD (pH = 7.4): 3.1563194
• Log P: 3.15639
• Molar Refractivity: 100.149 cm^3
• Polarizability: 29.708527 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true