4-[4-(trifluoromethyl)phenyl]butanal

• ChemBase ID: 179085
• Molecular Formular: C11H11F3O
• Molecular Mass: 216.1996496
• Monoisotopic Mass: 216.07619963
• SMILES: c1c(ccc(c1)CCCC=O)C(F)(F)F
• Canonical SMILES: O=CCCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H11F3O/c12-11(13,14)10-6-4-9(5-7-10)3-1-2-8-15/h4-8H,1-3H2
• InChIKey: XXXUUFJYLJTYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)phenyl]butanal
• IUPAC Traditional name: 4-[4-(trifluoromethyl)phenyl]butanal
• Synonyms: 4-(4-Trifluoromethylphenyl)butyraldehyde; 4-(Trifluoromethyl)benzenebutanal

Database IDs

• CAS Number: 528867-43-8
• PubChem SID: 164234995
• PubChem CID: 64522341

CALCULATED PROPERTIES

• Acid pKa: 15.190195
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2193637
• LogD (pH = 7.4): 3.2193637
• Log P: 3.2193637
• Molar Refractivity: 51.6159 cm^3
• Polarizability: 18.86351 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T791080

Used for preparation of pyridinone and pyrimidinone compounds as Lp-PLA2 inhibitors for treating atherosclerosis.