4-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)aniline

• ChemBase ID: 269681
• Molecular Formular: C13H17F3N2O
• Molecular Mass: 274.2820896
• Monoisotopic Mass: 274.12929783
• SMILES: c1(c(N2CC(OC(C2)C)C)ccc(c1)N)C(F)(F)F
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C13H17F3N2O/c1-8-6-18(7-9(2)19-8)12-4-3-10(17)5-11(12)13(14,15)16/h3-5,8-9H,6-7,17H2,1-2H3
• InChIKey: OQAJFFBDOUYWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)aniline
• Synonyms: 4-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD12876414
• PubChem SID: 164325591
• PubChem CID: 50987797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.646666
• LogD (pH = 7.4): 2.743475
• Log P: 2.7448618
• Molar Refractivity: 69.0728 cm^3
• Polarizability: 24.732866 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.872

Product Information

• Purity: 95%