(2E)-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase ID: 96343
• Molecular Formular: C20H19F3O
• Molecular Mass: 332.3594696
• Monoisotopic Mass: 332.13879989
• SMILES: O=C(c1ccc(cc1)CC(C)C)/C=C/c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H19F3O/c1-14(2)13-16-3-8-17(9-4-16)19(24)12-7-15-5-10-18(11-6-15)20(21,22)23/h3-12,14H,13H2,1-2H3
• InChIKey: NCTTXOGDBHGOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one; 1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one; 1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• Synonyms: 1-(4-isobutylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

Database IDs

• CAS Number: 175205-28-4
• MDL Number: MFCD00068084
• PubChem SID: 162082992
• PubChem CID: 5709420

CALCULATED PROPERTIES

• Acid pKa: 16.994776
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.4577518
• LogD (pH = 7.4): 6.4577518
• Log P: 6.4577518
• Molar Refractivity: 91.6425 cm^3
• Polarizability: 33.53955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%