2-(pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 12233
• Molecular Formular: C13H9F3N2O
• Molecular Mass: 266.2185696
• Monoisotopic Mass: 266.06669758
• SMILES: C(=O)(Cc1cnccn1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Cc1nccnc1
• InChI: InChI=1S/C13H9F3N2O/c14-13(15,16)10-3-1-9(2-4-10)12(19)7-11-8-17-5-6-18-11/h1-6,8H,7H2
• InChIKey: UFTKWWYMFSUYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-(pyrazin-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-(Pyrazin-2-yl)-[4-(trifluoromethyl)phenyl]ethan-1-one; 2-Pyrazin-2-yl-1-[4-(trifluoromethyl)phenyl]-ethanone

Database IDs

• CAS Number: 88283-34-5
• MDL Number: MFCD04037908
• PubChem SID: 160975540
• PubChem CID: 2782935

CALCULATED PROPERTIES

• Acid pKa: 10.483129
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.193579
• LogD (pH = 7.4): 2.1932287
• Log P: 2.193587
• Molar Refractivity: 62.4706 cm^3
• Polarizability: 22.997335 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false