(E)-2,2,2-trifluoro-N-(4-methoxyphenyl)ethenecarbonimidoyl chloride

• ChemBase ID: 173137
• Molecular Formular: C9H7ClF3NO
• Molecular Mass: 237.6061896
• Monoisotopic Mass: 237.01682619
• SMILES: c1cc(ccc1/N=C(/Cl)\C(F)(F)F)OC
• Canonical SMILES: COc1ccc(cc1)/N=C(\C(F)(F)F)/Cl
• InChI: InChI=1S/C9H7ClF3NO/c1-15-7-4-2-6(3-5-7)14-8(10)9(11,12)13/h2-5H,1H3/b14-8+
• InChIKey: CIRVADWNFWYATJ-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2,2,2-trifluoro-N-(4-methoxyphenyl)ethenecarbonimidoyl chloride
• IUPAC Traditional name: (E)-2,2,2-trifluoro-N-(4-methoxyphenyl)ethenecarbonimidoyl chloride
• Synonyms: 2,2,2-Trifluoro-N-(4-methoxyphenyl)ethanimidoyl Chloride; 2,2,2-Trifluoro-N-(4-methoxyphenyl)acetimidoyl Chloride; N-(4-Methoxyphenyl)-2,2,2-trifluoroacetimidoyl Chloride; N-(4-Methoxyphenyl)trifluoroacetimidoyl Chloride

Database IDs

• CAS Number: 75999-66-5
• PubChem SID: 164229047
• PubChem CID: 10421682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4464
• LogD (pH = 7.4): 3.4464
• Log P: 3.4464
• Molar Refractivity: 52.7212 cm^3
• Polarizability: 18.583803 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Hexane
• Apperance: Yellow Liquid