1-(3-bromoprop-1-yn-1-yl)-4-(trifluoromethyl)benzene

• ChemBase ID: 116894
• Molecular Formular: C10H6BrF3
• Molecular Mass: 263.0538496
• Monoisotopic Mass: 261.96049685
• SMILES: C(c1ccc(C#CCBr)cc1)(F)(F)F
• Canonical SMILES: BrCC#Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H6BrF3/c11-7-1-2-8-3-5-9(6-4-8)10(12,13)14/h3-6H,7H2
• InChIKey: IAAHLTKKGCESBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromoprop-1-yn-1-yl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(3-bromoprop-1-yn-1-yl)-4-(trifluoromethyl)benzene
• Synonyms: 1-(3-bromoprop-1-yn-1-yl)-4-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD16631778
• PubChem SID: 162101819
• PubChem CID: 10515658

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.097676
• LogD (pH = 7.4): 4.097676
• Log P: 4.097676
• Molar Refractivity: 50.514 cm^3
• Polarizability: 18.824076 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.51876

Product Information

• Purity: 95+%