(1-chlorobutylidene)amino N-(3-chloro-4-fluorophenyl)carbamate

• ChemBase ID: 96286
• Molecular Formular: C11H11Cl2FN2O2
• Molecular Mass: 293.1216432
• Monoisotopic Mass: 292.01816118
• SMILES: N(=C(\Cl)/CCC)\OC(=O)Nc1ccc(c(c1)Cl)F
• Canonical SMILES: CCC/C(=N/OC(=O)Nc1ccc(c(c1)Cl)F)/Cl
• InChI: InChI=1S/C11H11Cl2FN2O2/c1-2-3-10(13)16-18-11(17)15-7-4-5-9(14)8(12)6-7/h4-6H,2-3H2,1H3,(H,15,17)
• InChIKey: NWDZWPMTYCIHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-chlorobutylidene)amino N-(3-chloro-4-fluorophenyl)carbamate
• IUPAC Traditional name: (1-chlorobutylidene)amino N-(3-chloro-4-fluorophenyl)carbamate
• Synonyms: N-{[(3-chloro-4-fluoroanilino)carbonyl]oxy}butanimidoyl chloride

Database IDs

• MDL Number: MFCD00849999
• PubChem SID: 162082935
• PubChem CID: 9582314

CALCULATED PROPERTIES

• Acid pKa: 12.372143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2619066
• LogD (pH = 7.4): 4.2619023
• Log P: 4.2619066
• Molar Refractivity: 68.8563 cm^3
• Polarizability: 25.771769 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true