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

• ChemBase ID: 281281
• Molecular Formular: C10H13F3N2O
• Molecular Mass: 234.2182296
• Monoisotopic Mass: 234.09799771
• SMILES: n1(c(C(F)(F)F)ccc(c1=O)N)CCCC
• Canonical SMILES: CCCCn1c(ccc(c1=O)N)C(F)(F)F
• InChI: InChI=1S/C10H13F3N2O/c1-2-3-6-15-8(10(11,12)13)5-4-7(14)9(15)16/h4-5H,2-3,6,14H2,1H3
• InChIKey: NDDHWKUKWFGLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099998
• PubChem SID: 180666812
• PubChem CID: 39871955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4807869
• LogD (pH = 7.4): 1.4807926
• Log P: 1.4807928
• Molar Refractivity: 56.9611 cm^3
• Polarizability: 19.680374 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.893

Product Information

• Purity: 95%