3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one

C9H11F3O3 — CID 118482949

IUPAC3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one
SMILESC=C(C)C(=O)COC1COC1C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-5(2)6(13)3-14-7-4-15-8(7)9(10,11)12/h7-8H,1,3-4H2,2H3
InChIKeyMYROFNZTCINCJO-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.48
Rot. Bonds4

About 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one

3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one (PubChem CID 118482949) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one
PubChem CID118482949
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one
SMILESC=C(C)C(=O)COC1COC1C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-5(2)6(13)3-14-7-4-15-8(7)9(10,11)12/h7-8H,1,3-4H2,2H3
InChIKeyMYROFNZTCINCJO-UHFFFAOYSA-N
XLogP1.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.48
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-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one?
The IUPAC name of 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one (CID 118482949) is 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one is C=C(C)C(=O)COC1COC1C(F)(F)F.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one?
The InChIKey is MYROFNZTCINCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-5(2)6(13)3-14-7-4-15-8(7)9(10,11)12/h7-8H,1,3-4H2,2H3.
What are the key properties of 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one?
3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one has a molecular weight of 224.18 g/mol, XLogP of 1.48, 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-(trifluoromethyl)oxetan-3-yl]oxybut-3-en-2-one is sourced from PubChem (CID 118482949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).