6-(trifluoromethoxy)hex-4-en-3-one

C7H9F3O2 — CID 57163677

IUPAC6-(trifluoromethoxy)hex-4-en-3-one
SMILESCCC(=O)C=CCOC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-2-6(11)4-3-5-12-7(8,9)10/h3-4H,2,5H2,1H3
InChIKeySFSOJIQUMMFWIU-UHFFFAOYSA-N
MW182.14 g/mol
LogP2.06
Rot. Bonds4

About 6-(trifluoromethoxy)hex-4-en-3-one

6-(trifluoromethoxy)hex-4-en-3-one (PubChem CID 57163677) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 6-(trifluoromethoxy)hex-4-en-3-one.

Molecular Properties

Compound Name6-(trifluoromethoxy)hex-4-en-3-one
PubChem CID57163677
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name6-(trifluoromethoxy)hex-4-en-3-one
SMILESCCC(=O)C=CCOC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-2-6(11)4-3-5-12-7(8,9)10/h3-4H,2,5H2,1H3
InChIKeySFSOJIQUMMFWIU-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-(trifluoromethoxy)hex-4-en-3-one?
The IUPAC name of 6-(trifluoromethoxy)hex-4-en-3-one (CID 57163677) is 6-(trifluoromethoxy)hex-4-en-3-one.
What is the SMILES notation for 6-(trifluoromethoxy)hex-4-en-3-one?
The canonical SMILES for 6-(trifluoromethoxy)hex-4-en-3-one is CCC(=O)C=CCOC(F)(F)F.
What is the InChIKey of 6-(trifluoromethoxy)hex-4-en-3-one?
The InChIKey is SFSOJIQUMMFWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-2-6(11)4-3-5-12-7(8,9)10/h3-4H,2,5H2,1H3.
What are the key properties of 6-(trifluoromethoxy)hex-4-en-3-one?
6-(trifluoromethoxy)hex-4-en-3-one has a molecular weight of 182.14 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethoxy)hex-4-en-3-one is sourced from PubChem (CID 57163677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).