3-bromo-1,1,1-trifluoro-2-methylpropane

• ChemBase ID: 241778
• Molecular Formular: C4H6BrF3
• Molecular Mass: 190.9896496
• Monoisotopic Mass: 189.96049685
• SMILES: C(C(CBr)C)(F)(F)F
• Canonical SMILES: BrCC(C(F)(F)F)C
• InChI: InChI=1S/C4H6BrF3/c1-3(2-5)4(6,7)8/h3H,2H2,1H3
• InChIKey: AANLYORBFNBDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,1,1-trifluoro-2-methylpropane
• IUPAC Traditional name: 3-bromo-1,1,1-trifluoro-2-methylpropane
• Synonyms: 3-bromo-1,1,1-trifluoro-2-methylpropane

Database IDs

• MDL Number: MFCD20625147
• PubChem SID: 164297688
• PubChem CID: 71756869

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4549327
• LogD (pH = 7.4): 2.4549327
• Log P: 2.4549327
• Molar Refractivity: 28.8209 cm^3
• Polarizability: 10.839282 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.087

Product Information

• Purity: 95%