1-(4-aminopyridin-3-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 247358
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: c1(C(=O)C(F)(F)F)c(N)ccnc1
• Canonical SMILES: O=C(C(F)(F)F)c1cnccc1N
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)6(13)4-3-12-2-1-5(4)11/h1-3H,(H2,11,12)
• InChIKey: YHAUUIYFFGPLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyridin-3-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-aminopyridin-3-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(4-aminopyridin-3-yl)-2,2,2-trifluoroethan-1-one

Database IDs

• MDL Number: MFCD19649533
• PubChem SID: 164303268
• PubChem CID: 64089523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.325334
• LogD (pH = 7.4): 1.0065118
• Log P: 1.2666236
• Molar Refractivity: 40.0145 cm^3
• Polarizability: 13.883744 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%