(2,2-difluoroethyl)triethylazanium trifluoromethanesulfonate

• ChemBase ID: 12140
• Molecular Formular: C9H18F5NO3S
• Molecular Mass: 315.301136
• Monoisotopic Mass: 315.09275554
• SMILES: S(=O)(=O)([O-])C(F)(F)F.C([N+](CC)(CC)CC)C(F)F
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.CC[N+](CC(F)F)(CC)CC
• InChI: InChI=1S/C8H18F2N.CHF3O3S/c1-4-11(5-2,6-3)7-8(9)10;2-1(3,4)8(5,6)7/h8H,4-7H2,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: QIUBCQLYIWMRNK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-difluoroethyl)triethylazanium trifluoromethanesulfonate
• IUPAC Traditional name: (2,2-difluoroethyl)triethylazanium triflate
• Synonyms: 2,2-Difluoroethyltriethylammonium trifluoromethanesulfonate; 2,2-Difluoroethyl triethylammonium trifluoromethanesulphonate; 2,2-Difluoroethyltriethylammonium trifluoromethanesulphonate

Database IDs

• MDL Number: MFCD04038360
• PubChem SID: 160975447
• PubChem CID: 44717488

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.4354076
• LogD (pH = 7.4): -2.4354076
• Log P: -2.4354076
• Molar Refractivity: 54.7079 cm^3
• Polarizability: 16.375546 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false