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

• ChemBase ID: 815036
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: C(=O)(C(F)(F)F)c1c(cncc1)N
• Canonical SMILES: Nc1cnccc1C(=O)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)6(13)4-1-2-12-3-5(4)11/h1-3H,11H2
• InChIKey: NTWYLYWJCOVQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060804-37-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2663921
• LogD (pH = 7.4): 1.2666206
• Log P: 1.2666236
• Molar Refractivity: 40.0145 cm^3
• Polarizability: 13.888497 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%