3-amino-1-cyclopropyl-6-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 281279
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: n1(c(C(F)(F)F)ccc(c1=O)N)C1CC1
• Canonical SMILES: FC(c1ccc(c(=O)n1C1CC1)N)(F)F
• InChI: InChI=1S/C9H9F3N2O/c10-9(11,12)7-4-3-6(13)8(15)14(7)5-1-2-5/h3-5H,1-2,13H2
• InChIKey: PXDWMDCTBOIMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-cyclopropyl-6-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-1-cyclopropyl-6-(trifluoromethyl)pyridin-2-one
• Synonyms: 3-amino-1-cyclopropyl-6-(trifluoromethyl)pyridin-2(1H)-one

Database IDs

• MDL Number: MFCD11099997
• PubChem SID: 180666810
• PubChem CID: 39871952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62245256
• LogD (pH = 7.4): 0.62245816
• Log P: 0.6224582
• Molar Refractivity: 50.2987 cm^3
• Polarizability: 17.207277 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.89

Product Information

• Purity: 95%