1,1,1,2,2,4,5,6,7,7,7-undecafluoro-6-(trifluoromethyl)hept-4-en-3-one

• ChemBase ID: 99890
• Molecular Formular: C8F14O
• Molecular Mass: 378.0626448
• Monoisotopic Mass: 377.9725597
• SMILES: F/C(=C(\C(F)(C(F)(F)F)C(F)(F)F)/F)/C(=O)C(C(F)(F)F)(F)F
• Canonical SMILES: F/C(=C(\C(C(F)(F)F)(C(F)(F)F)F)/F)/C(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C8F14O/c9-1(3(23)5(12,13)8(20,21)22)2(10)4(11,6(14,15)16)7(17,18)19
• InChIKey: OGUAMXMVIRXTMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,4,5,6,7,7,7-undecafluoro-6-(trifluoromethyl)hept-4-en-3-one
• IUPAC Traditional name: 1,1,1,2,2,4,5,6,7,7,7-undecafluoro-6-(trifluoromethyl)hept-4-en-3-one
• Synonyms: Perfluoro-(2-methylhept-3-ene-5-one) 97%

Database IDs

• MDL Number: MFCD09998193
• PubChem SID: 162086137
• PubChem CID: 2776216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.289258
• LogD (pH = 7.4): 4.289258
• Log P: 4.289258
• Molar Refractivity: 43.0675 cm^3
• Polarizability: 15.64155 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant