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

• ChemBase ID: 281276
• Molecular Formular: C8H9F3N2O
• Molecular Mass: 206.1650696
• Monoisotopic Mass: 206.06669758
• SMILES: n1(c(C(F)(F)F)ccc(c1=O)N)CC
• Canonical SMILES: CCn1c(ccc(c1=O)N)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2O/c1-2-13-6(8(9,10)11)4-3-5(12)7(13)14/h3-4H,2,12H2,1H3
• InChIKey: RITSFVJFPNZMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099995
• PubChem SID: 180666807
• PubChem CID: 39871946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5136959
• LogD (pH = 7.4): 0.51370156
• Log P: 0.5137017
• Molar Refractivity: 47.8361 cm^3
• Polarizability: 16.100813 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.835

Product Information

• Purity: 95%