N-ethyl-3,5-bis(trifluoromethyl)aniline

• ChemBase ID: 9546
• Molecular Formular: C10H9F6N
• Molecular Mass: 257.1755792
• Monoisotopic Mass: 257.06391861
• SMILES: C(c1cc(C(F)(F)F)cc(c1)NCC)(F)(F)F
• Canonical SMILES: CCNc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H9F6N/c1-2-17-8-4-6(9(11,12)13)3-7(5-8)10(14,15)16/h3-5,17H,2H2,1H3
• InChIKey: WOIXGFNIYODSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3,5-bis(trifluoromethyl)aniline
• IUPAC Traditional name: N-ethyl-3,5-bis(trifluoromethyl)aniline
• Synonyms: 3,5-Bis(trifluoromethyl)-N-ethylaniline, tech.; 3,5-Bis(trifluoromethyl)-N-ethylaniline 97%

Database IDs

• CAS Number: 49850-16-0
• MDL Number: MFCD00203993
• PubChem SID: 160972853
• PubChem CID: 2736152

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.547223
• LogD (pH = 7.4): 3.5583847
• Log P: 3.558529
• Molar Refractivity: 52.9478 cm^3
• Polarizability: 17.834574 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-98°C/15mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false