N-ethyl-4-(trifluoromethoxy)aniline

• ChemBase ID: 9191
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: c1c(ccc(c1)NCC)OC(F)(F)F
• Canonical SMILES: CCNc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c1-2-13-7-3-5-8(6-4-7)14-9(10,11)12/h3-6,13H,2H2,1H3
• InChIKey: GOAUEGCHWIJHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: N-ethyl-4-(trifluoromethoxy)aniline
• Synonyms: 4-(Trifluoromethoxy)ethylaminobenzene; N1-ethyl-4-(trifluoromethoxy)aniline; N-Ethyl-4-(trifluoromethoxy)aniline; 4-(Trifluoromethoxy)ethylaminobenzene 97%

Database IDs

• CAS Number: 175278-20-3
• MDL Number: MFCD00203992
• PubChem SID: 160972498
• PubChem CID: 2777281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9144976
• LogD (pH = 7.4): 3.2280252
• Log P: 3.2339435
• Molar Refractivity: 44.0707 cm^3
• Polarizability: 17.031654 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42-44°C/0.2mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: tech; TECH