1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate

C9H11F3O3 — CID 141274288

IUPAC1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CC1(C(F)(F)F)CO1
InChIInChI=1S/C9H11F3O3/c1-3-7(13)15-6(2)4-8(5-14-8)9(10,11)12/h3,6H,1,4-5H2,2H3
InChIKeyXMPLJTGEWPPZBW-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.83
Rot. Bonds4

About 1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate

1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate (PubChem CID 141274288) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate
PubChem CID141274288
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CC1(C(F)(F)F)CO1
InChIInChI=1S/C9H11F3O3/c1-3-7(13)15-6(2)4-8(5-14-8)9(10,11)12/h3,6H,1,4-5H2,2H3
InChIKeyXMPLJTGEWPPZBW-UHFFFAOYSA-N
XLogP1.83
TPSA38.83 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 ≤ 51.83
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

1-(2-methyloxetan-2-yl)propan-2-yl prop-2-enoate
CID 141251975
4-methylpent-4-en-2-yl prop-2-enoate
CID 102248237
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
CID 172734708
CID 172734708
1-acetyloxypropan-2-yl prop-2-enoate
CID 87413306
4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate
CID 57276190
1-(trifluoromethylsulfonylamino)propan-2-yl prop-2-enoate
CID 134465567
5-methylhexan-2-yl prop-2-enoate
CID 151222941
1-[2,2-bis(2-prop-2-enoyloxypropyl)cyclohexyl]propan-2-yl prop-2-enoate
CID 141365621
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
2-prop-2-enoyloxypropyl 3-methylbutanoate
CID 170544082
[3,3,4,4,4-pentafluoro-2-(2-methyloxiran-2-yl)butyl] prop-2-enoate
CID 175386379

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate?
The IUPAC name of 1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate (CID 141274288) is 1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate.
What is the SMILES notation for 1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate?
The canonical SMILES for 1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate is C=CC(=O)OC(C)CC1(C(F)(F)F)CO1.
What is the InChIKey of 1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate?
The InChIKey is XMPLJTGEWPPZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-3-7(13)15-6(2)4-8(5-14-8)9(10,11)12/h3,6H,1,4-5H2,2H3.
What are the key properties of 1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate?
1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate has a molecular weight of 224.18 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)oxiran-2-yl]propan-2-yl prop-2-enoate is sourced from PubChem (CID 141274288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).