(Z)-N-(3-chlorophenyl)-2,2,2-trifluoroethenecarbonimidoyl chloride

• ChemBase ID: 260826
• Molecular Formular: C8H4Cl2F3N
• Molecular Mass: 242.0252696
• Monoisotopic Mass: 240.96728915
• SMILES: C(/C(=N/c1cc(Cl)ccc1)/Cl)(F)(F)F
• Canonical SMILES: Clc1cccc(c1)/N=C(/C(F)(F)F)\Cl
• InChI: InChI=1S/C8H4Cl2F3N/c9-5-2-1-3-6(4-5)14-7(10)8(11,12)13/h1-4H/b14-7-
• InChIKey: BGNULEHTPNDMSE-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-(3-chlorophenyl)-2,2,2-trifluoroethenecarbonimidoyl chloride
• IUPAC Traditional name: (Z)-N-(3-chlorophenyl)-2,2,2-trifluoroethenecarbonimidoyl chloride
• Synonyms: N-(3-chlorophenyl)-2,2,2-trifluoroethanecarbonimidoyl chloride

Database IDs

• MDL Number: MFCD11201003
• PubChem SID: 164316736
• PubChem CID: 10444387

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2081156
• LogD (pH = 7.4): 4.2081156
• Log P: 4.2081156
• Molar Refractivity: 51.0628 cm^3
• Polarizability: 18.023743 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.023

Product Information

• Purity: 95%