1-{5-[(1E)-(dimethylhydrazin-1-ylidene)methyl]furan-2-yl}-2,2,2-trifluoroethan-1-one

• ChemBase ID: 253404
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: C(=O)(c1oc(/C=N/N(C)C)cc1)C(F)(F)F
• Canonical SMILES: CN(/N=C/c1ccc(o1)C(=O)C(F)(F)F)C
• InChI: InChI=1S/C9H9F3N2O2/c1-14(2)13-5-6-3-4-7(16-6)8(15)9(10,11)12/h3-5H,1-2H3/b13-5+
• InChIKey: QAKSJPTYUYRKJC-WLRTZDKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(1E)-(dimethylhydrazin-1-ylidene)methyl]furan-2-yl}-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-{5-[(1E)-(dimethylhydrazin-1-ylidene)methyl]furan-2-yl}-2,2,2-trifluoroethanone
• Synonyms: 5-(trifluoroacetyl)-2-furaldehyde dimethylhydrazone

Database IDs

• MDL Number: MFCD09337058
• PubChem SID: 164309314
• PubChem CID: 14024798

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2379255
• LogD (pH = 7.4): 1.237928
• Log P: 1.237928
• Molar Refractivity: 51.4739 cm^3
• Polarizability: 18.172895 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.891

Product Information

• Purity: 95%