1-(prop-2-yn-1-yl)-4-(trifluoromethyl)benzene

• ChemBase ID: 801816
• Molecular Formular: C10H7F3
• Molecular Mass: 184.1577896
• Monoisotopic Mass: 184.04998488
• SMILES: c1(ccc(cc1)C(F)(F)F)CC#C
• Canonical SMILES: C#CCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H7F3/c1-2-3-8-4-6-9(7-5-8)10(11,12)13/h1,4-7H,3H2
• InChIKey: YNMVELXDPIAJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)-4-(trifluoromethyl)benzene
• Synonyms: 1-PROP-2-YNYL-4-(TRIFLUOROMETHYL)BENZENE

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4464982
• LogD (pH = 7.4): 3.4464982
• Log P: 3.4464982
• Molar Refractivity: 44.7365 cm^3
• Polarizability: 15.816387 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%