3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione

C9H9F3O3 — CID 70498242

IUPAC3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione
SMILESC=C(C)C(=O)C(=O)C1COC1C(F)(F)F
InChIInChI=1S/C9H9F3O3/c1-4(2)6(13)7(14)5-3-15-8(5)9(10,11)12/h5,8H,1,3H2,2H3
InChIKeyPBXVRTGPJQXCHO-UHFFFAOYSA-N
MW222.16 g/mol
LogP1.28
Rot. Bonds3

About 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione

3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione (PubChem CID 70498242) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione
PubChem CID70498242
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione
SMILESC=C(C)C(=O)C(=O)C1COC1C(F)(F)F
InChIInChI=1S/C9H9F3O3/c1-4(2)6(13)7(14)5-3-15-8(5)9(10,11)12/h5,8H,1,3H2,2H3
InChIKeyPBXVRTGPJQXCHO-UHFFFAOYSA-N
XLogP1.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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]but-3-ene-1,2-dione?
The IUPAC name of 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione (CID 70498242) is 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione is C=C(C)C(=O)C(=O)C1COC1C(F)(F)F.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione?
The InChIKey is PBXVRTGPJQXCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-4(2)6(13)7(14)5-3-15-8(5)9(10,11)12/h5,8H,1,3H2,2H3.
What are the key properties of 3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione?
3-methyl-1-[2-(trifluoromethyl)oxetan-3-yl]but-3-ene-1,2-dione has a molecular weight of 222.16 g/mol, XLogP of 1.28, 3 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]but-3-ene-1,2-dione is sourced from PubChem (CID 70498242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).