4-bromo-1,1,1-trifluoro-3-methylbutane

• ChemBase ID: 94241
• Molecular Formular: C5H8BrF3
• Molecular Mass: 205.0162296
• Monoisotopic Mass: 203.97614692
• SMILES: BrCC(CC(F)(F)F)C
• Canonical SMILES: BrCC(CC(F)(F)F)C
• InChI: InChI=1S/C5H8BrF3/c1-4(3-6)2-5(7,8)9/h4H,2-3H2,1H3
• InChIKey: SFOPGIIIADAOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,1,1-trifluoro-3-methylbutane
• IUPAC Traditional name: 4-bromo-1,1,1-trifluoro-3-methylbutane
• Synonyms: 1-Bromo-2-methyl-4,4,4-trifluorobutane 95%

Database IDs

• MDL Number: MFCD00190632
• PubChem SID: 162080896
• PubChem CID: 2725044

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9005435
• LogD (pH = 7.4): 2.9005435
• Log P: 2.9005435
• Molar Refractivity: 33.4243 cm^3
• Polarizability: 12.547462 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-117°C

Safety Information

• Storage Warning: Irritant