2,2,2-trifluoroethyl N-{3-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]phenyl}carbamate

• ChemBase ID: 264598
• Molecular Formular: C14H12F3N3O3
• Molecular Mass: 327.2585896
• Monoisotopic Mass: 327.08307592
• SMILES: c1(=O)n(Cc2cc(NC(=O)OCC(F)(F)F)ccc2)cccn1
• Canonical SMILES: O=C(Nc1cccc(c1)Cn1cccnc1=O)OCC(F)(F)F
• InChI: InChI=1S/C14H12F3N3O3/c15-14(16,17)9-23-13(22)19-11-4-1-3-10(7-11)8-20-6-2-5-18-12(20)21/h1-7H,8-9H2,(H,19,22)
• InChIKey: DITDVVTVGHWBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-{3-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]phenyl}carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-{3-[(2-oxopyrimidin-1-yl)methyl]phenyl}carbamate
• Synonyms: 2,2,2-trifluoroethyl N-{3-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]phenyl}carbamate

Database IDs

• MDL Number: MFCD14705606
• PubChem SID: 164320508
• PubChem CID: 47002238

CALCULATED PROPERTIES

• Acid pKa: 12.982832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1138403
• LogD (pH = 7.4): 2.1138394
• Log P: 2.1138406
• Molar Refractivity: 76.5248 cm^3
• Polarizability: 27.39776 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%