3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one

• ChemBase ID: 99335
• Molecular Formular: C17H16FNO
• Molecular Mass: 269.3134432
• Monoisotopic Mass: 269.12159236
• SMILES: O=C(c1ccc(cc1)F)/C=C/c1ccc(cc1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H16FNO/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-12H,1-2H3
• InChIKey: WXIXYWVTPSVBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
• Synonyms: 4-(Dimethylamino)-4'-fluorochalcone

Database IDs

• MDL Number: MFCD00017963
• PubChem SID: 162085608
• PubChem CID: 5709047

CALCULATED PROPERTIES

• Acid pKa: 17.416737
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.073078
• LogD (pH = 7.4): 4.1401453
• Log P: 4.1410713
• Molar Refractivity: 81.522 cm^3
• Polarizability: 29.799524 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant