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

• ChemBase ID: 96287
• Molecular Formular: C11H12ClFN2O2
• Molecular Mass: 258.6765832
• Monoisotopic Mass: 258.05713353
• SMILES: N(=C(\Cl)/CCC)\OC(=O)Nc1cccc(c1)F
• Canonical SMILES: CCC/C(=N/OC(=O)Nc1cccc(c1)F)/Cl
• InChI: InChI=1S/C11H12ClFN2O2/c1-2-4-10(12)15-17-11(16)14-9-6-3-5-8(13)7-9/h3,5-7H,2,4H2,1H3,(H,14,16)
• InChIKey: VHYKGGYZKOXRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00446318
• PubChem SID: 162082936
• PubChem CID: 9556253

CALCULATED PROPERTIES

• Acid pKa: 12.18077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.657862
• LogD (pH = 7.4): 3.6578553
• Log P: 3.6578622
• Molar Refractivity: 64.0515 cm^3
• Polarizability: 23.787195 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true