N,N,N-trimethyl-3-(trifluoromethyl)anilinium iodide

• ChemBase ID: 9263
• Molecular Formular: C10H13F3IN
• Molecular Mass: 331.1165996
• Monoisotopic Mass: 331.00448208
• SMILES: c1cc(cc(c1)[N+](C)(C)C)C(F)(F)F.[I-]
• Canonical SMILES: FC(c1cccc(c1)[N+](C)(C)C)(F)F.[I-]
• InChI: InChI=1S/C10H13F3N.HI/c1-14(2,3)9-6-4-5-8(7-9)10(11,12)13;/h4-7H,1-3H3;1H/q+1;/p-1
• InChIKey: VKZIUXSJJSEBAK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N-trimethyl-3-(trifluoromethyl)anilinium iodide
• IUPAC Traditional name: N,N,N-trimethyl-3-(trifluoromethyl)anilinium iodide
• Synonyms: 3-(Trifluoromethyl)phenyltrimethylammonium iodide

Database IDs

• CAS Number: 27389-57-7
• MDL Number: MFCD00059980
• PubChem SID: 160972570
• PubChem CID: 2760773

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.0892015
• LogD (pH = 7.4): -1.0892015
• Log P: -1.0892015
• Molar Refractivity: 61.653 cm^3
• Polarizability: 18.341375 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243°C

Safety Information

• TSCA Listed: false