3-chloro-4,4,4-trifluoro-2-phenylbutanal

• ChemBase ID: 96398
• Molecular Formular: C10H8ClF3O
• Molecular Mass: 236.6181296
• Monoisotopic Mass: 236.02157722
• SMILES: FC(C(C(c1ccccc1)C=O)Cl)(F)F
• Canonical SMILES: O=CC(C(C(F)(F)F)Cl)c1ccccc1
• InChI: InChI=1S/C10H8ClF3O/c11-9(10(12,13)14)8(6-15)7-4-2-1-3-5-7/h1-6,8-9H
• InChIKey: ULILMOLQLRJVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4,4,4-trifluoro-2-phenylbutanal
• IUPAC Traditional name: 3-chloro-4,4,4-trifluoro-2-phenylbutanal
• Synonyms: 3-chloro-4,4,4-trifluoro-2-phenylbutanal

Database IDs

• MDL Number: MFCD02090156
• PubChem SID: 162083047
• PubChem CID: 2781444

CALCULATED PROPERTIES

• Acid pKa: 7.717168
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0814238
• LogD (pH = 7.4): 2.913402
• Log P: 3.084048
• Molar Refractivity: 50.9607 cm^3
• Polarizability: 19.020844 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true