3-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 40085
• Molecular Formular: C9H16F3NO2
• Molecular Mass: 227.2240496
• Monoisotopic Mass: 227.11331342
• SMILES: N1(CC(O)C(F)(F)F)CC(OC(C1)C)C
• Canonical SMILES: OC(C(F)(F)F)CN1CC(C)OC(C1)C
• InChI: InChI=1S/C9H16F3NO2/c1-6-3-13(4-7(2)15-6)5-8(14)9(10,11)12/h6-8,14H,3-5H2,1-2H3
• InChIKey: WVPXEOVLFHYBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 3-(2,6-dimethylmorpholin-4-yl)-1,1,1-trifluoropropan-2-ol
• Synonyms: 3-(2,6-Dimethylmorpholin-4-yl)-1,1,1-trifluoropropan-2-ol; 3-(2,6-Dimethylmorpholino)-1,1,1-trifluoro-2-propanol

Database IDs

• MDL Number: MFCD03001226
• PubChem SID: 162044848
• PubChem CID: 2782973

CALCULATED PROPERTIES

• Acid pKa: 11.052799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1571419
• LogD (pH = 7.4): 1.0855899
• Log P: 1.1295804
• Molar Refractivity: 49.3128 cm^3
• Polarizability: 18.875875 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%