2-[3-(dimethylamino)phenoxy]-5-(trifluoromethyl)aniline

• ChemBase ID: 19754
• Molecular Formular: C15H15F3N2O
• Molecular Mass: 296.2876096
• Monoisotopic Mass: 296.11364777
• SMILES: C(c1cc(c(Oc2cc(N(C)C)ccc2)cc1)N)(F)(F)F
• Canonical SMILES: CN(c1cccc(c1)Oc1ccc(cc1N)C(F)(F)F)C
• InChI: InChI=1S/C15H15F3N2O/c1-20(2)11-4-3-5-12(9-11)21-14-7-6-10(8-13(14)19)15(16,17)18/h3-9H,19H2,1-2H3
• InChIKey: LLBGPSCSZOWNNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)phenoxy]-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-[3-(dimethylamino)phenoxy]-5-(trifluoromethyl)aniline
• Synonyms: N-{3-[2-Amino-4-(trifluoromethyl)phenoxy]phenyl}-N,N-dimethylamine

Database IDs

• MDL Number: MFCD08686847
• PubChem SID: 160983061
• PubChem CID: 19627056

CALCULATED PROPERTIES

• Acid pKa: 19.852583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.623251
• LogD (pH = 7.4): 3.6304073
• Log P: 3.6304994
• Molar Refractivity: 77.4015 cm^3
• Polarizability: 27.64644 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false