4-(trifluoromethyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 288575
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: O=c1nc(C(F)(F)F)cc[nH]1
• Canonical SMILES: O=c1[nH]ccc(n1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-2-9-4(11)10-3/h1-2H,(H,9,10,11)
• InChIKey: WCEBFEVZTGLOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-(trifluoromethyl)-1H-pyrimidin-2-one
• Synonyms: 4-(Trifluoromethyl)pyrimidin-2(1H)-one

Database IDs

• CAS Number: 104048-92-2
• MDL Number: MFCD00192529
• PubChem SID: 180674106
• PubChem CID: 1240050

CALCULATED PROPERTIES

• Acid pKa: 7.7573767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73987657
• LogD (pH = 7.4): 0.6051111
• Log P: 0.7419973
• Molar Refractivity: 30.5655 cm^3
• Polarizability: 10.682163 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%