1-(2-bromo-1-chloro-1,2,2-trifluoroethyl)cyclohex-1-ene

• ChemBase ID: 93446
• Molecular Formular: C8H9BrClF3
• Molecular Mass: 277.5092696
• Monoisotopic Mass: 275.95282463
• SMILES: BrC(C(C1=CCCCC1)(Cl)F)(F)F
• Canonical SMILES: FC(C(C1=CCCCC1)(Cl)F)(Br)F
• InChI: InChI=1S/C8H9BrClF3/c9-8(12,13)7(10,11)6-4-2-1-3-5-6/h4H,1-3,5H2
• InChIKey: UFWHQTLVLTZNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-1-chloro-1,2,2-trifluoroethyl)cyclohex-1-ene
• IUPAC Traditional name: 1-(2-bromo-1-chloro-1,2,2-trifluoroethyl)cyclohex-1-ene
• Synonyms: 1-(2-Bromo-1-chlorotrifluoroethyl)cyclohex-1-ene

Database IDs

• MDL Number: MFCD00153678
• PubChem SID: 162080131
• PubChem CID: 2736236

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.404408
• LogD (pH = 7.4): 4.404408
• Log P: 4.404408
• Molar Refractivity: 51.1669 cm^3
• Polarizability: 18.878538 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant