1-chloro-4-{2-[4-chloro-3-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl}-2-(trifluoromethyl)benzene

• ChemBase ID: 94687
• Molecular Formular: C16H6Cl2F10
• Molecular Mass: 459.108872
• Monoisotopic Mass: 457.96868775
• SMILES: Clc1ccc(cc1C(F)(F)F)C(C(c1cc(c(cc1)Cl)C(F)(F)F)(F)F)(F)F
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)C(C(c1ccc(c(c1)C(F)(F)F)Cl)(F)F)(F)F
• InChI: InChI=1S/C16H6Cl2F10/c17-11-3-1-7(5-9(11)15(23,24)25)13(19,20)14(21,22)8-2-4-12(18)10(6-8)16(26,27)28/h1-6H
• InChIKey: GMAYEXCRHRVTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-{2-[4-chloro-3-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl}-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-4-{2-[4-chloro-3-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl}-2-(trifluoromethyl)benzene
• Synonyms: 1,2-Bis-[4-chloro-3-(trifluoromethyl)phenyl]tetrafluoroethane 98%

Database IDs

• MDL Number: MFCD04972680
• PubChem SID: 162081341
• PubChem CID: 12084321

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.985543
• LogD (pH = 7.4): 7.985543
• Log P: 7.985543
• Molar Refractivity: 82.0872 cm^3
• Polarizability: 29.736729 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant