(3Z)-1,1,1-trifluoro-4-methoxypent-3-en-2-one

• ChemBase ID: 230624
• Molecular Formular: C6H7F3O2
• Molecular Mass: 168.1137896
• Monoisotopic Mass: 168.03981412
• SMILES: C(C(=O)/C=C(\OC)/C)(F)(F)F
• Canonical SMILES: CO/C(=C\C(=O)C(F)(F)F)/C
• InChI: InChI=1S/C6H7F3O2/c1-4(11-2)3-5(10)6(7,8)9/h3H,1-2H3/b4-3-
• InChIKey: XJNIYNVIHHABIV-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-1,1,1-trifluoro-4-methoxypent-3-en-2-one
• IUPAC Traditional name: (3Z)-1,1,1-trifluoro-4-methoxypent-3-en-2-one
• Synonyms: 1,1,1-Trifluoro-4-methoxy-pent-3-en-2-one

Database IDs

• CAS Number: 102145-82-4
• MDL Number: MFCD09801999
• PubChem SID: 164286534
• PubChem CID: 5462729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5896558
• LogD (pH = 7.4): 1.5896558
• Log P: 1.5896558
• Molar Refractivity: 34.4007 cm^3
• Polarizability: 11.940268 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.81

Product Information

• Purity: 95%