2-(trifluoromethyl)hex-1-en-3-one

C7H9F3O — CID 20802289

IUPAC2-(trifluoromethyl)hex-1-en-3-one
SMILESC=C(C(=O)CCC)C(F)(F)F
InChIInChI=1S/C7H9F3O/c1-3-4-6(11)5(2)7(8,9)10/h2-4H2,1H3
InChIKeyUZNLXOGDXCXPOR-UHFFFAOYSA-N
MW166.14 g/mol
LogP2.47
Rot. Bonds3

About 2-(trifluoromethyl)hex-1-en-3-one

2-(trifluoromethyl)hex-1-en-3-one (PubChem CID 20802289) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is 2-(trifluoromethyl)hex-1-en-3-one.

Molecular Properties

Compound Name2-(trifluoromethyl)hex-1-en-3-one
PubChem CID20802289
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name2-(trifluoromethyl)hex-1-en-3-one
SMILESC=C(C(=O)CCC)C(F)(F)F
InChIInChI=1S/C7H9F3O/c1-3-4-6(11)5(2)7(8,9)10/h2-4H2,1H3
InChIKeyUZNLXOGDXCXPOR-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 52.47
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 2-(trifluoromethyl)hex-1-en-3-one?
The IUPAC name of 2-(trifluoromethyl)hex-1-en-3-one (CID 20802289) is 2-(trifluoromethyl)hex-1-en-3-one.
What is the SMILES notation for 2-(trifluoromethyl)hex-1-en-3-one?
The canonical SMILES for 2-(trifluoromethyl)hex-1-en-3-one is C=C(C(=O)CCC)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)hex-1-en-3-one?
The InChIKey is UZNLXOGDXCXPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O/c1-3-4-6(11)5(2)7(8,9)10/h2-4H2,1H3.
What are the key properties of 2-(trifluoromethyl)hex-1-en-3-one?
2-(trifluoromethyl)hex-1-en-3-one has a molecular weight of 166.14 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)hex-1-en-3-one is sourced from PubChem (CID 20802289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).