N-ethyl-2-(trifluoromethoxy)aniline

• ChemBase ID: 9192
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: c1ccc(c(c1)NCC)OC(F)(F)F
• Canonical SMILES: CCNc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c1-2-13-7-5-3-4-6-8(7)14-9(10,11)12/h3-6,13H,2H2,1H3
• InChIKey: ZKDGBNRBKFRELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(trifluoromethoxy)aniline
• IUPAC Traditional name: N-ethyl-2-(trifluoromethoxy)aniline
• Synonyms: 2-(Trifluoromethoxy)ethylaminobenzene; N-Ethyl-2-(trifluoromethoxy)aniline; 2-(Trifluoromethoxy)ethylaminobenzene 95+%; N1-ethyl-2-(trifluoromethoxy)aniline

Database IDs

• CAS Number: 175278-25-8
• MDL Number: MFCD00204184
• PubChem SID: 160972499
• PubChem CID: 2777279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.16996
• LogD (pH = 7.4): 3.233076
• Log P: 3.2339435
• Molar Refractivity: 44.0707 cm^3
• Polarizability: 17.033606 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/2.0mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%