3-amino-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 235052
• Molecular Formular: C7H7F3N2O
• Molecular Mass: 192.1384896
• Monoisotopic Mass: 192.05104751
• SMILES: n1(c(=O)c(ccc1)N)CC(F)(F)F
• Canonical SMILES: FC(Cn1cccc(c1=O)N)(F)F
• InChI: InChI=1S/C7H7F3N2O/c8-7(9,10)4-12-3-1-2-5(11)6(12)13/h1-3H,4,11H2
• InChIKey: BYGRUUJKXBHKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-1-(2,2,2-trifluoroethyl)pyridin-2-one
• Synonyms: 3-amino-1-(2,2,2-trifluoroethyl)-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD16679763
• PubChem SID: 164290962
• PubChem CID: 62101459

CALCULATED PROPERTIES

• Acid pKa: 18.884676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31162232
• LogD (pH = 7.4): 0.31162885
• Log P: 0.31162894
• Molar Refractivity: 42.017 cm^3
• Polarizability: 14.323983 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.52

Product Information

• Purity: 95%