[2-chloro-5-(trifluoromethyl)phenyl](4-chlorophenyl)methanone

• ChemBase ID: 167157
• Molecular Formular: C14H7Cl2F3O
• Molecular Mass: 319.1059896
• Monoisotopic Mass: 317.98260486
• SMILES: c1c(ccc(c1)C(=O)c1cc(ccc1Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H7Cl2F3O/c15-10-4-1-8(2-5-10)13(20)11-7-9(14(17,18)19)3-6-12(11)16/h1-7H
• InChIKey: YGHJJGDJMCMVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-5-(trifluoromethyl)phenyl](4-chlorophenyl)methanone
• IUPAC Traditional name: [2-chloro-5-(trifluoromethyl)phenyl](4-chlorophenyl)methanone
• Synonyms: (4-Chlorophenyl)[2-chloro-5-(trifluoromethyl)phenyl-methanone; 2,4-Dichloro-5-(trifluoromethyl)benzophenone

Database IDs

• CAS Number: 95998-69-9
• PubChem SID: 162261290
• PubChem CID: 93515

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5185366
• LogD (pH = 7.4): 5.5185366
• Log P: 5.5185366
• Molar Refractivity: 72.2168 cm^3
• Polarizability: 26.916393 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D435890

A new florinated biphenyls compound.

REFERENCES

• Inoue, M., et al.: Biochemistry, 39, 7764 (2000)