1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one

C8H8F6O — CID 53395688

IUPAC1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one
SMILESCC(=CC(=O)CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H8F6O/c1-5(3-7(9,10)11)2-6(15)4-8(12,13)14/h2H,3-4H2,1H3
InChIKeyWJDQWIRUUMDSKH-UHFFFAOYSA-N
MW234.14 g/mol
LogP3.41
Rot. Bonds3

About 1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one

1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one (PubChem CID 53395688) has the molecular formula C8H8F6O and a molecular weight of 234.14 g/mol. Its IUPAC name is 1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one.

Molecular Properties

Compound Name1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one
PubChem CID53395688
Molecular FormulaC8H8F6O
Molecular Weight234.14 g/mol
Exact Mass234.05
IUPAC Name1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one
SMILESCC(=CC(=O)CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H8F6O/c1-5(3-7(9,10)11)2-6(15)4-8(12,13)14/h2H,3-4H2,1H3
InChIKeyWJDQWIRUUMDSKH-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Methylhept-4-en-3-one
CID 5364923
5,5,5-Trifluoro-4-(trifluoromethyl)pent-3-en-2-one
CID 11481145
1,1,1,2-Tetrafluoro-2-(trifluoromethyl)-4-hexen-3-one
CID 71349287
Fwgzaeoaficsqv-uhfffaoysa-
CID 10583819
3,3-Difluoro-6-Methyl-5-Hepten-2-One
CID 11829749
3,5-Dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
CID 129291540
CID 137010
CID 137010
Kynqiqascxahqk-uhfffaoysa-
CID 21729570
(5E)-1,1,1-trifluoro-6,10-dimethylundeca-5,9-dien-2-one
CID 14016569
5-(Difluoromethyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
CID 15365724
1,1,1,7,7,7-Hexafluoro-2,6-dimethylhepta-2,5-dien-4-one
CID 91102746
4,4,5,5-Tetrafluoro-1-phenylbut-2-en-1-one
CID 129767657

Frequently Asked Questions

What is the IUPAC name of 1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one?
The IUPAC name of 1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one (CID 53395688) is 1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one.
What is the SMILES notation for 1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one?
The canonical SMILES for 1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one is CC(=CC(=O)CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one?
The InChIKey is WJDQWIRUUMDSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O/c1-5(3-7(9,10)11)2-6(15)4-8(12,13)14/h2H,3-4H2,1H3.
What are the key properties of 1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one?
1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one has a molecular weight of 234.14 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,7,7,7-hexafluoro-5-methylhept-4-en-3-one is sourced from PubChem (CID 53395688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).