1-(trifluoromethoxy)but-3-en-2-one

C5H5F3O2 — CID 59097408

IUPAC1-(trifluoromethoxy)but-3-en-2-one
SMILESC=CC(=O)COC(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-2-4(9)3-10-5(6,7)8/h2H,1,3H2
InChIKeyKKHGVYUNJWCBNX-UHFFFAOYSA-N
MW154.09 g/mol
LogP1.28
Rot. Bonds3

About 1-(trifluoromethoxy)but-3-en-2-one

1-(trifluoromethoxy)but-3-en-2-one (PubChem CID 59097408) has the molecular formula C5H5F3O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is 1-(trifluoromethoxy)but-3-en-2-one.

Molecular Properties

Compound Name1-(trifluoromethoxy)but-3-en-2-one
PubChem CID59097408
Molecular FormulaC5H5F3O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Name1-(trifluoromethoxy)but-3-en-2-one
SMILESC=CC(=O)COC(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-2-4(9)3-10-5(6,7)8/h2H,1,3H2
InChIKeyKKHGVYUNJWCBNX-UHFFFAOYSA-N
XLogP1.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.09
LogP ≤ 51.28
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 1-(trifluoromethoxy)but-3-en-2-one?
The IUPAC name of 1-(trifluoromethoxy)but-3-en-2-one (CID 59097408) is 1-(trifluoromethoxy)but-3-en-2-one.
What is the SMILES notation for 1-(trifluoromethoxy)but-3-en-2-one?
The canonical SMILES for 1-(trifluoromethoxy)but-3-en-2-one is C=CC(=O)COC(F)(F)F.
What is the InChIKey of 1-(trifluoromethoxy)but-3-en-2-one?
The InChIKey is KKHGVYUNJWCBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2/c1-2-4(9)3-10-5(6,7)8/h2H,1,3H2.
What are the key properties of 1-(trifluoromethoxy)but-3-en-2-one?
1-(trifluoromethoxy)but-3-en-2-one has a molecular weight of 154.09 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethoxy)but-3-en-2-one is sourced from PubChem (CID 59097408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).