2,2,2-trifluoroethyl N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamate

• ChemBase ID: 264757
• Molecular Formular: C15H18F4N2O3
• Molecular Mass: 350.3086328
• Monoisotopic Mass: 350.12535533
• SMILES: N1(c2c(cc(NC(=O)OCC(F)(F)F)cc2)F)CC(OC(C1)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)N1CC(C)OC(C1)C)OCC(F)(F)F
• InChI: InChI=1S/C15H18F4N2O3/c1-9-6-21(7-10(2)24-9)13-4-3-11(5-12(13)16)20-14(22)23-8-15(17,18)19/h3-5,9-10H,6-8H2,1-2H3,(H,20,22)
• InChIKey: WZBWMFIICCROCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamate

Database IDs

• MDL Number: MFCD13604719
• PubChem SID: 164320667
• PubChem CID: 45917873

CALCULATED PROPERTIES

• Acid pKa: 13.309162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.650739
• LogD (pH = 7.4): 3.6507385
• Log P: 3.650739
• Molar Refractivity: 80.5518 cm^3
• Polarizability: 29.137255 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.302

Product Information

• Purity: 95%