(1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate

C7H9F3O3 — CID 14177857

IUPAC(1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate
SMILESC=CC(=O)OC(OCC)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-3-5(11)13-6(12-4-2)7(8,9)10/h3,6H,1,4H2,2H3
InChIKeyFTFINRPTBAETFZ-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.64
Rot. Bonds4

About (1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate

(1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate (PubChem CID 14177857) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is (1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate.

Molecular Properties

Compound Name(1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate
PubChem CID14177857
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name(1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate
SMILESC=CC(=O)OC(OCC)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-3-5(11)13-6(12-4-2)7(8,9)10/h3,6H,1,4H2,2H3
InChIKeyFTFINRPTBAETFZ-UHFFFAOYSA-N
XLogP1.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate?
The IUPAC name of (1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate (CID 14177857) is (1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate.
What is the SMILES notation for (1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate?
The canonical SMILES for (1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate is C=CC(=O)OC(OCC)C(F)(F)F.
What is the InChIKey of (1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate?
The InChIKey is FTFINRPTBAETFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-3-5(11)13-6(12-4-2)7(8,9)10/h3,6H,1,4H2,2H3.
What are the key properties of (1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate?
(1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate has a molecular weight of 198.14 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-2,2,2-trifluoroethyl) prop-2-enoate is sourced from PubChem (CID 14177857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).