3-amino-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 232957
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: c1(C(F)(F)F)cc(c(=O)[nH]c1)N
• Canonical SMILES: O=c1[nH]cc(cc1N)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c7-6(8,9)3-1-4(10)5(12)11-2-3/h1-2H,10H2,(H,11,12)
• InChIKey: UKJVAYOQXPDMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-5-(trifluoromethyl)-1H-pyridin-2-one
• Synonyms: 3-amino-5-(trifluoromethyl)pyridin-2(1H)-one

Database IDs

• MDL Number: MFCD01238132
• PubChem SID: 164288867
• PubChem CID: 2315787

CALCULATED PROPERTIES

• Acid pKa: 8.679365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2596131
• LogD (pH = 7.4): -0.27900565
• Log P: -0.25935498
• Molar Refractivity: 36.8847 cm^3
• Polarizability: 12.56174 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): -0.142

Product Information

• Purity: 95%