{3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl}triethylazanium bromide

• ChemBase ID: 95556
• Molecular Formular: C17H20BrF6N
• Molecular Mass: 432.2418192
• Monoisotopic Mass: 431.06833097
• SMILES: [N+](CC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(CC)(CC)CC.[Br-]
• Canonical SMILES: CC[N+](CC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(CC)CC.[Br-]
• InChI: InChI=1S/C17H20F6N.BrH/c1-4-24(5-2,6-3)9-7-8-13-10-14(16(18,19)20)12-15(11-13)17(21,22)23;/h10-12H,4-6,9H2,1-3H3;1H/q+1;/p-1
• InChIKey: NLRNZJZLTBEABN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl}triethylazanium bromide
• IUPAC Traditional name: {3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl}triethylazanium bromide
• Synonyms: {3-[3,5-di(trifluoromethyl)phenyl]prop-2-ynyl}(triethyl)ammonium bromide

Database IDs

• MDL Number: MFCD00208531
• PubChem SID: 162082205
• PubChem CID: 2779980

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.0522708
• LogD (pH = 7.4): 1.0522708
• Log P: 1.0522708
• Molar Refractivity: 92.3394 cm^3
• Polarizability: 29.53126 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true