(5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate

C8H7F3O4 — CID 20612653

IUPAC(5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1COC(=O)C1)C(F)(F)F
InChIInChI=1S/C8H7F3O4/c1-4(8(9,10)11)7(13)15-5-2-6(12)14-3-5/h5H,1-3H2
InChIKeyNKJVYKBYKQJUML-UHFFFAOYSA-N
MW224.13 g/mol
LogP0.96
Rot. Bonds2

About (5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate

(5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 20612653) has the molecular formula C8H7F3O4 and a molecular weight of 224.13 g/mol. Its IUPAC name is (5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID20612653
Molecular FormulaC8H7F3O4
Molecular Weight224.13 g/mol
Exact Mass224.03
IUPAC Name(5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1COC(=O)C1)C(F)(F)F
InChIInChI=1S/C8H7F3O4/c1-4(8(9,10)11)7(13)15-5-2-6(12)14-3-5/h5H,1-3H2
InChIKeyNKJVYKBYKQJUML-UHFFFAOYSA-N
XLogP0.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.13
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate (CID 20612653) is (5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1COC(=O)C1)C(F)(F)F.
What is the InChIKey of (5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is NKJVYKBYKQJUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O4/c1-4(8(9,10)11)7(13)15-5-2-6(12)14-3-5/h5H,1-3H2.
What are the key properties of (5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate?
(5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 224.13 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 20612653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).