4-bromo-1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane

• ChemBase ID: 93304
• Molecular Formular: C6H4BrF9
• Molecular Mass: 326.9855888
• Monoisotopic Mass: 325.93526611
• SMILES: BrCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: BrCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H4BrF9/c7-2-1-3(4(8,9)10,5(11,12)13)6(14,15)16/h1-2H2
• InChIKey: ZVMVIYAHVLOMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane
• IUPAC Traditional name: 4-bromo-1,1,1-trifluoro-2,2-bis(trifluoromethyl)butane
• Synonyms: 1-Bromo-4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane

Database IDs

• MDL Number: MFCD00153729
• PubChem SID: 162079989
• PubChem CID: 2736403

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0257564
• LogD (pH = 7.4): 4.0257564
• Log P: 4.0257564
• Molar Refractivity: 39.9906 cm^3
• Polarizability: 14.833288 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant