4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one

C7H9F3O2 — CID 71346495

IUPAC4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
SMILESCCOC=C(C)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-3-12-4-5(2)6(11)7(8,9)10/h4H,3H2,1-2H3
InChIKeyMDSDQULKLSBZHK-UHFFFAOYSA-N
MW182.14 g/mol
LogP2.06
Rot. Bonds3

About 4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one

4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one (PubChem CID 71346495) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
PubChem CID71346495
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
SMILESCCOC=C(C)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-3-12-4-5(2)6(11)7(8,9)10/h4H,3H2,1-2H3
InChIKeyMDSDQULKLSBZHK-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': '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 4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one?
The IUPAC name of 4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one (CID 71346495) is 4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one.
What is the SMILES notation for 4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one?
The canonical SMILES for 4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one is CCOC=C(C)C(=O)C(F)(F)F.
What is the InChIKey of 4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one?
The InChIKey is MDSDQULKLSBZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-3-12-4-5(2)6(11)7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of 4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one?
4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one has a molecular weight of 182.14 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one is sourced from PubChem (CID 71346495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).