(Z)-2,2,2-trifluoro-N-(3-methylphenyl)ethenecarbonimidoyl chloride

• ChemBase ID: 260822
• Molecular Formular: C9H7ClF3N
• Molecular Mass: 221.6067896
• Monoisotopic Mass: 221.02191157
• SMILES: C(/C(=N/c1cc(ccc1)C)/Cl)(F)(F)F
• Canonical SMILES: Cc1cccc(c1)/N=C(/C(F)(F)F)\Cl
• InChI: InChI=1S/C9H7ClF3N/c1-6-3-2-4-7(5-6)14-8(10)9(11,12)13/h2-5H,1H3/b14-8-
• InChIKey: KHEZECWTGSRARY-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2,2,2-trifluoro-N-(3-methylphenyl)ethenecarbonimidoyl chloride
• IUPAC Traditional name: (Z)-2,2,2-trifluoro-N-(3-methylphenyl)ethenecarbonimidoyl chloride
• Synonyms: 2,2,2-trifluoro-N-(3-methylphenyl)ethanecarbonimidoyl chloride

Database IDs

• MDL Number: MFCD11201001
• PubChem SID: 164316732
• PubChem CID: 15270077

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1174927
• LogD (pH = 7.4): 4.1174927
• Log P: 4.1174927
• Molar Refractivity: 51.2992 cm^3
• Polarizability: 17.742647 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.809

Product Information

• Purity: 95%