3-ethoxy-1,1,1-trifluorobut-3-en-2-one

C6H7F3O2 — CID 45119163

IUPAC3-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESC=C(OCC)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-3-11-4(2)5(10)6(7,8)9/h2-3H2,1H3
InChIKeyGGKAAPYKPQEJOK-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds3

About 3-ethoxy-1,1,1-trifluorobut-3-en-2-one

3-ethoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 45119163) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 3-ethoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name3-ethoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID45119163
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name3-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESC=C(OCC)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-3-11-4(2)5(10)6(7,8)9/h2-3H2,1H3
InChIKeyGGKAAPYKPQEJOK-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 3-ethoxy-1,1,1-trifluorobut-3-en-2-one (CID 45119163) is 3-ethoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 3-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 3-ethoxy-1,1,1-trifluorobut-3-en-2-one is C=C(OCC)C(=O)C(F)(F)F.
What is the InChIKey of 3-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is GGKAAPYKPQEJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-3-11-4(2)5(10)6(7,8)9/h2-3H2,1H3.
What are the key properties of 3-ethoxy-1,1,1-trifluorobut-3-en-2-one?
3-ethoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 168.11 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 45119163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).