3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one

C8H9F3O3 — CID 118482974

IUPAC3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one
SMILESC=C(C)C(=O)COC1C(F)OC1(F)F
InChIInChI=1S/C8H9F3O3/c1-4(2)5(12)3-13-6-7(9)14-8(6,10)11/h6-7H,1,3H2,2H3
InChIKeyJRHTZKBRABORSU-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.44
Rot. Bonds4

About 3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one

3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one (PubChem CID 118482974) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is 3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one
PubChem CID118482974
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Name3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one
SMILESC=C(C)C(=O)COC1C(F)OC1(F)F
InChIInChI=1S/C8H9F3O3/c1-4(2)5(12)3-13-6-7(9)14-8(6,10)11/h6-7H,1,3H2,2H3
InChIKeyJRHTZKBRABORSU-UHFFFAOYSA-N
XLogP1.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one?
The IUPAC name of 3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one (CID 118482974) is 3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one?
The canonical SMILES for 3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one is C=C(C)C(=O)COC1C(F)OC1(F)F.
What is the InChIKey of 3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one?
The InChIKey is JRHTZKBRABORSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3/c1-4(2)5(12)3-13-6-7(9)14-8(6,10)11/h6-7H,1,3H2,2H3.
What are the key properties of 3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one?
3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one has a molecular weight of 210.15 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,4-trifluorooxetan-3-yl)oxybut-3-en-2-one is sourced from PubChem (CID 118482974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).