2-{2-[methyl(phenyl)amino]ethoxy}-5-(trifluoromethyl)aniline

• ChemBase ID: 19733
• Molecular Formular: C16H17F3N2O
• Molecular Mass: 310.3141896
• Monoisotopic Mass: 310.12929783
• SMILES: C(c1cc(c(cc1)OCCN(c1ccccc1)C)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1OCCN(c1ccccc1)C)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O/c1-21(13-5-3-2-4-6-13)9-10-22-15-8-7-12(11-14(15)20)16(17,18)19/h2-8,11H,9-10,20H2,1H3
• InChIKey: FJJILHBGBCHJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[methyl(phenyl)amino]ethoxy}-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-{2-[methyl(phenyl)amino]ethoxy}-5-(trifluoromethyl)aniline
• Synonyms: 2-[2-(Methylanilino)ethoxy]-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08688162
• PubChem SID: 160983040
• PubChem CID: 26189367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7680328
• LogD (pH = 7.4): 3.774183
• Log P: 3.7742617
• Molar Refractivity: 81.7129 cm^3
• Polarizability: 29.417553 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false