[2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate

C9H11F3O3 — CID 174779145

IUPAC[2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1COC1C(C)C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-3-7(13)15-6-4-14-8(6)5(2)9(10,11)12/h3,5-6,8H,1,4H2,2H3
InChIKeySUFUTIAAIWSQRL-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.68
Rot. Bonds3

About [2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate

[2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate (PubChem CID 174779145) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is [2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate
PubChem CID174779145
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name[2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1COC1C(C)C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-3-7(13)15-6-4-14-8(6)5(2)9(10,11)12/h3,5-6,8H,1,4H2,2H3
InChIKeySUFUTIAAIWSQRL-UHFFFAOYSA-N
XLogP1.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.68
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 [2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate?
The IUPAC name of [2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate (CID 174779145) is [2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate.
What is the SMILES notation for [2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate?
The canonical SMILES for [2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate is C=CC(=O)OC1COC1C(C)C(F)(F)F.
What is the InChIKey of [2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate?
The InChIKey is SUFUTIAAIWSQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-3-7(13)15-6-4-14-8(6)5(2)9(10,11)12/h3,5-6,8H,1,4H2,2H3.
What are the key properties of [2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate?
[2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate has a molecular weight of 224.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1-trifluoropropan-2-yl)oxetan-3-yl] prop-2-enoate is sourced from PubChem (CID 174779145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).