1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one

C7H6F6O — CID 11769977

IUPAC1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one
SMILESC=CCC(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6O/c1-2-3-4(6(8,9)10)5(14)7(11,12)13/h2,4H,1,3H2
InChIKeyAJFWSUIHFMXWBQ-UHFFFAOYSA-N
MW220.11 g/mol
LogP2.87
Rot. Bonds3

About 1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one

1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one (PubChem CID 11769977) has the molecular formula C7H6F6O and a molecular weight of 220.11 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one
PubChem CID11769977
Molecular FormulaC7H6F6O
Molecular Weight220.11 g/mol
Exact Mass220.03
IUPAC Name1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one
SMILESC=CCC(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6O/c1-2-3-4(6(8,9)10)5(14)7(11,12)13/h2,4H,1,3H2
InChIKeyAJFWSUIHFMXWBQ-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one (CID 11769977) is 1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one is C=CCC(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one?
The InChIKey is AJFWSUIHFMXWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O/c1-2-3-4(6(8,9)10)5(14)7(11,12)13/h2,4H,1,3H2.
What are the key properties of 1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one?
1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one has a molecular weight of 220.11 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(trifluoromethyl)hex-5-en-2-one is sourced from PubChem (CID 11769977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).