1-(2-bromoethyl)-2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)cyclopentane

• ChemBase ID: 99966
• Molecular Formular: C8H4BrF11
• Molecular Mass: 389.0037952
• Monoisotopic Mass: 387.93207255
• SMILES: FC1(C(C(F)(F)C(C1(F)F)(C(F)(F)F)CCBr)(F)F)F
• Canonical SMILES: BrCCC1(C(F)(F)F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H4BrF11/c9-2-1-3(8(18,19)20)4(10,11)6(14,15)7(16,17)5(3,12)13/h1-2H2
• InChIKey: YKVUESIULZNJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)cyclopentane
• IUPAC Traditional name: 1-(2-bromoethyl)-2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)cyclopentane
• Synonyms: 1-(2-Bromoethyl)-1-(trifluoromethyl)-octafluorocyclopentane

Database IDs

• MDL Number: MFCD00153698
• PubChem SID: 162086212
• PubChem CID: 542754

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.74661
• LogD (pH = 7.4): 4.74661
• Log P: 4.74661
• Molar Refractivity: 45.7934 cm^3
• Polarizability: 17.750887 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant