2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene

C7H9F3O — CID 58369881

IUPAC2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene
SMILESC=C(C)C(=C)OCC(F)(F)F
InChIInChI=1S/C7H9F3O/c1-5(2)6(3)11-4-7(8,9)10/h1,3-4H2,2H3
InChIKeyWVSWHHQZBOJFFN-UHFFFAOYSA-N
MW166.14 g/mol
LogP2.66
Rot. Bonds3

About 2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene

2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene (PubChem CID 58369881) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene
PubChem CID58369881
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene
SMILESC=C(C)C(=C)OCC(F)(F)F
InChIInChI=1S/C7H9F3O/c1-5(2)6(3)11-4-7(8,9)10/h1,3-4H2,2H3
InChIKeyWVSWHHQZBOJFFN-UHFFFAOYSA-N
XLogP2.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene (CID 58369881) is 2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene is C=C(C)C(=C)OCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene?
The InChIKey is WVSWHHQZBOJFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O/c1-5(2)6(3)11-4-7(8,9)10/h1,3-4H2,2H3.
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene?
2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene has a molecular weight of 166.14 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethoxy)buta-1,3-diene is sourced from PubChem (CID 58369881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).