(Z)-2,2,2-trifluoro-N-phenylethenecarbonimidoyl chloride

• ChemBase ID: 117021
• Molecular Formular: C8H5ClF3N
• Molecular Mass: 207.5802096
• Monoisotopic Mass: 207.00626151
• SMILES: C(/C(=N/c1ccccc1)/Cl)(F)(F)F
• Canonical SMILES: Cl/C(=N\c1ccccc1)/C(F)(F)F
• InChI: InChI=1S/C8H5ClF3N/c9-7(8(10,11)12)13-6-4-2-1-3-5-6/h1-5H/b13-7-
• InChIKey: UKKALSJSKAHGTL-QPEQYQDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2,2,2-trifluoro-N-phenylethenecarbonimidoyl chloride; 2,2,2-trifluoro-N-phenylethanecarbonimidoyl chloride
• IUPAC Traditional name: (Z)-2,2,2-trifluoro-N-phenylethenecarbonimidoyl chloride; 2,2,2-trifluoro-N-phenylethanecarbonimidoyl chloride
• Synonyms: (1Z)-2,2,2-trifluoro-N-phenylethanimidoyl chloride; 2,2,2-trifluoro-N-phenylethanecarbonimidoyl chloride

Database IDs

• MDL Number: MFCD11200996; MFCD11042687
• PubChem SID: 162101912
• PubChem CID: 10058869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6040711
• LogD (pH = 7.4): 3.6040711
• Log P: 3.6040711
• Molar Refractivity: 46.258 cm^3
• Polarizability: 16.020798 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.16276
• Hydrophobicity(logP): 3.31

Product Information

• Purity: 95%