3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one

C7H9F3O2 — CID 103214226

IUPAC3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one
SMILESC=C(C)C(=O)COCC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-5(2)6(11)3-12-4-7(8,9)10/h1,3-4H2,2H3
InChIKeyPGYYBIADVRUQJJ-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.71
Rot. Bonds4

About 3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one

3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one (PubChem CID 103214226) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one
PubChem CID103214226
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one
SMILESC=C(C)C(=O)COCC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-5(2)6(11)3-12-4-7(8,9)10/h1,3-4H2,2H3
InChIKeyPGYYBIADVRUQJJ-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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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Related Compounds

1-Butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;1,1,1,2-tetrafluoroethane
CID 91359357
3-Methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one
CID 118482929
3-Methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one
CID 118482949
3-Methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one
CID 118482974
1-(2,2-Difluorooxetan-3-yl)oxy-3-methylbut-3-en-2-one
CID 118482978
1-[2-(4-Butan-2-yloxybutoxy)ethoxy]-1,1-difluoro-3-methylbut-3-en-2-one
CID 142609671
1-Butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;2-methoxybutane;1,1,1,2-tetrafluoroethane
CID 157909195
1-Butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane
CID 158241949
1-Butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane
CID 159467167
1-Butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane
CID 160680532
1-Butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane
CID 160797160
1-Butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane
CID 161355459

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one (CID 103214226) is 3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one is C=C(C)C(=O)COCC(F)(F)F.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one?
The InChIKey is PGYYBIADVRUQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-5(2)6(11)3-12-4-7(8,9)10/h1,3-4H2,2H3.
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one?
3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one has a molecular weight of 182.14 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-one is sourced from PubChem (CID 103214226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).