3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase ID: 96395
• Molecular Formular: C17H13F3O3S
• Molecular Mass: 354.3435296
• Monoisotopic Mass: 354.05374994
• SMILES: s1c(c(C2OCCO2)cc1)/C=C/C(=O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)/C=C/c1sccc1C1OCCO1
• InChI: InChI=1S/C17H13F3O3S/c18-17(19,20)12-3-1-2-11(10-12)14(21)4-5-15-13(6-9-24-15)16-22-7-8-23-16/h1-6,9-10,16H,7-8H2
• InChIKey: CZTDQOJHSWOWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
• Synonyms: 3-[3-(1,3-dioxolan-2-yl)-2-thienyl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00096839
• PubChem SID: 162083044
• PubChem CID: 5709463

CALCULATED PROPERTIES

• Acid pKa: 15.198964
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6642094
• LogD (pH = 7.4): 4.6642094
• Log P: 4.6642094
• Molar Refractivity: 85.1198 cm^3
• Polarizability: 31.32212 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true