1-(3-bromoprop-1-yn-1-yl)-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 95554
• Molecular Formular: C11H5BrF6
• Molecular Mass: 331.0518192
• Monoisotopic Mass: 329.94788148
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)C#CCBr)(F)F
• Canonical SMILES: BrCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5BrF6/c12-3-1-2-7-4-8(10(13,14)15)6-9(5-7)11(16,17)18/h4-6H,3H2
• InChIKey: MSPOYOJPUQITPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromoprop-1-yn-1-yl)-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(3-bromoprop-1-yn-1-yl)-3,5-bis(trifluoromethyl)benzene
• Synonyms: 1-(3-Bromoprop-1-ynyl)-3,5-di(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD00119523
• PubChem SID: 162082203
• PubChem CID: 2779977

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.975524
• LogD (pH = 7.4): 4.975524
• Log P: 4.975524
• Molar Refractivity: 56.4877 cm^3
• Polarizability: 20.542158 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true