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

C7H7F3O4 — CID 19366626

IUPAC(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate
SMILESC=CC(=O)OC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C7H7F3O4/c1-3-5(12)14-6(7(8,9)10)13-4(2)11/h3,6H,1H2,2H3
InChIKeyGOHAWFOVDAJZDE-UHFFFAOYSA-N
MW212.12 g/mol
LogP1.17
Rot. Bonds3

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

(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate (PubChem CID 19366626) has the molecular formula C7H7F3O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is (1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate.

Molecular Properties

Compound Name(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate
PubChem CID19366626
Molecular FormulaC7H7F3O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Name(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate
SMILESC=CC(=O)OC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C7H7F3O4/c1-3-5(12)14-6(7(8,9)10)13-4(2)11/h3,6H,1H2,2H3
InChIKeyGOHAWFOVDAJZDE-UHFFFAOYSA-N
XLogP1.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate?
The IUPAC name of (1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate (CID 19366626) is (1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate.
What is the SMILES notation for (1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate?
The canonical SMILES for (1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate is C=CC(=O)OC(OC(C)=O)C(F)(F)F.
What is the InChIKey of (1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate?
The InChIKey is GOHAWFOVDAJZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O4/c1-3-5(12)14-6(7(8,9)10)13-4(2)11/h3,6H,1H2,2H3.
What are the key properties of (1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate?
(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate has a molecular weight of 212.12 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate is sourced from PubChem (CID 19366626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).