[2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate

C9H11F3O3 — CID 151427211

IUPAC[2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate
SMILESCC=CC(=O)OC1(C)OC1(C)C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-4-5-6(13)14-8(3)7(2,15-8)9(10,11)12/h4-5H,1-3H3
InChIKeyPBTOLINPDLTCQM-UHFFFAOYSA-N
MW224.18 g/mol
LogP2.17
Rot. Bonds2

About [2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate

[2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate (PubChem CID 151427211) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is [2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate.

Molecular Properties

Compound Name[2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate
PubChem CID151427211
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name[2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate
SMILESCC=CC(=O)OC1(C)OC1(C)C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-4-5-6(13)14-8(3)7(2,15-8)9(10,11)12/h4-5H,1-3H3
InChIKeyPBTOLINPDLTCQM-UHFFFAOYSA-N
XLogP2.17
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethyloxiran-2-yl) but-2-enoate
CID 174640587
2-[2-(trifluoromethyl)oxiran-2-yl]ethyl but-2-enoate
CID 150538124
(2-methyloxiran-2-yl)methyl but-2-enoate
CID 85377354
1,1,1-trifluoropropan-2-yl but-2-enoate
CID 174544413
(2-methyl-2-adamantyl) (E)-but-2-enoate
CID 174598833
(1-tert-butylcyclohexyl) (E)-but-2-enoate
CID 22051816
methyl but-2-enoate;hydrochloride
CID 174681562
(1-ethylcyclopentyl) but-2-enoate
CID 150371556
(2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate
CID 54477396
[2-methyl-3,3-di(prop-2-enoyloxy)oxiran-2-yl] prop-2-enoate
CID 140812243
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
oxetan-2-yl but-2-enoate
CID 69218762

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate?
The IUPAC name of [2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate (CID 151427211) is [2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate.
What is the SMILES notation for [2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate?
The canonical SMILES for [2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate is CC=CC(=O)OC1(C)OC1(C)C(F)(F)F.
What is the InChIKey of [2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate?
The InChIKey is PBTOLINPDLTCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-4-5-6(13)14-8(3)7(2,15-8)9(10,11)12/h4-5H,1-3H3.
What are the key properties of [2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate?
[2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate has a molecular weight of 224.18 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-3-(trifluoromethyl)oxiran-2-yl] but-2-enoate is sourced from PubChem (CID 151427211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).