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

• ChemBase ID: 281278
• Molecular Formular: C9H11F3N2O
• Molecular Mass: 220.1916496
• Monoisotopic Mass: 220.08234764
• SMILES: n1(c(C(F)(F)F)ccc(c1=O)N)CCC
• Canonical SMILES: CCCn1c(ccc(c1=O)N)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O/c1-2-5-14-7(9(10,11)12)4-3-6(13)8(14)15/h3-4H,2,5,13H2,1H3
• InChIKey: MPNAKLSUSSGYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099996
• PubChem SID: 180666809
• PubChem CID: 39871949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0362183
• LogD (pH = 7.4): 1.036224
• Log P: 1.036224
• Molar Refractivity: 52.3601 cm^3
• Polarizability: 17.886576 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.364

Product Information

• Purity: 95%