4-[2-(diethylamino)ethoxy]-3-(trifluoromethyl)aniline

• ChemBase ID: 20175
• Molecular Formular: C13H19F3N2O
• Molecular Mass: 276.2979696
• Monoisotopic Mass: 276.1449479
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)OCCN(CC)CC
• Canonical SMILES: CCN(CCOc1ccc(cc1C(F)(F)F)N)CC
• InChI: InChI=1S/C13H19F3N2O/c1-3-18(4-2)7-8-19-12-6-5-10(17)9-11(12)13(14,15)16/h5-6,9H,3-4,7-8,17H2,1-2H3
• InChIKey: ZNGXQWKKMGONJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(diethylamino)ethoxy]-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-[2-(diethylamino)ethoxy]-3-(trifluoromethyl)aniline
• Synonyms: N-{2-[4-Amino-2-(trifluoromethyl)phenoxy]ethyl}-N,N-diethylamine

Database IDs

• MDL Number: MFCD08686838
• PubChem SID: 160983482
• PubChem CID: 26189748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74917597
• LogD (pH = 7.4): 0.6800014
• Log P: 2.5967574
• Molar Refractivity: 70.7116 cm^3
• Polarizability: 25.773949 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false