4-{1,1,1,3,3,3-hexafluoro-2-[4-(prop-2-enoyloxy)phenyl]propan-2-yl}phenyl prop-2-enoate

• ChemBase ID: 93106
• Molecular Formular: C21H14F6O4
• Molecular Mass: 444.3238792
• Monoisotopic Mass: 444.07962825
• SMILES: FC(C(c1ccc(cc1)OC(=O)C=C)(c1ccc(cc1)OC(=O)C=C)C(F)(F)F)(F)F
• Canonical SMILES: C=CC(=O)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)OC(=O)C=C
• InChI: InChI=1S/C21H14F6O4/c1-3-17(28)30-15-9-5-13(6-10-15)19(20(22,23)24,21(25,26)27)14-7-11-16(12-8-14)31-18(29)4-2/h3-12H,1-2H2
• InChIKey: SZTUJDINRYGMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,1,1,3,3,3-hexafluoro-2-[4-(prop-2-enoyloxy)phenyl]propan-2-yl}phenyl prop-2-enoate
• IUPAC Traditional name: 4-{1,1,1,3,3,3-hexafluoro-2-[4-(prop-2-enoyloxy)phenyl]propan-2-yl}phenyl prop-2-enoate
• Synonyms: 4,4'-(Hexafluoroisopropylidene)diphenyl diacrylate

Database IDs

• MDL Number: MFCD00080523
• PubChem SID: 162079791
• PubChem CID: 2775004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.5747347
• LogD (pH = 7.4): 6.5747347
• Log P: 6.5747347
• Molar Refractivity: 108.7385 cm^3
• Polarizability: 36.17613 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant