1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one

C7H5F7O — CID 71349287

IUPAC1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one
SMILESCC=CC(=O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F7O/c1-2-3-4(15)5(8,6(9,10)11)7(12,13)14/h2-3H,1H3
InChIKeyXEYDAHCGYONHCL-UHFFFAOYSA-N
MW238.10 g/mol
LogP2.96
Rot. Bonds2

About 1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one

1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one (PubChem CID 71349287) has the molecular formula C7H5F7O and a molecular weight of 238.10 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one
PubChem CID71349287
Molecular FormulaC7H5F7O
Molecular Weight238.10 g/mol
Exact Mass238.02
IUPAC Name1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one
SMILESCC=CC(=O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F7O/c1-2-3-4(15)5(8,6(9,10)11)7(12,13)14/h2-3H,1H3
InChIKeyXEYDAHCGYONHCL-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.10
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one?
The IUPAC name of 1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one (CID 71349287) is 1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one.
What is the SMILES notation for 1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one?
The canonical SMILES for 1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one is CC=CC(=O)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one?
The InChIKey is XEYDAHCGYONHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F7O/c1-2-3-4(15)5(8,6(9,10)11)7(12,13)14/h2-3H,1H3.
What are the key properties of 1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one?
1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one has a molecular weight of 238.10 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-2-(trifluoromethyl)hex-4-en-3-one is sourced from PubChem (CID 71349287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).