1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate

C6H7F3O3 — CID 155125941

IUPAC1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(F)(F)CF
InChIInChI=1S/C6H7F3O3/c1-4(2)5(10)11-12-6(8,9)3-7/h1,3H2,2H3
InChIKeyLHIWHVSEGRVFHO-UHFFFAOYSA-N
MW184.11 g/mol
LogP1.60
Rot. Bonds4

About 1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate

1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate (PubChem CID 155125941) has the molecular formula C6H7F3O3 and a molecular weight of 184.11 g/mol. Its IUPAC name is 1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate
PubChem CID155125941
Molecular FormulaC6H7F3O3
Molecular Weight184.11 g/mol
Exact Mass184.03
IUPAC Name1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(F)(F)CF
InChIInChI=1S/C6H7F3O3/c1-4(2)5(10)11-12-6(8,9)3-7/h1,3H2,2H3
InChIKeyLHIWHVSEGRVFHO-UHFFFAOYSA-N
XLogP1.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate?
The IUPAC name of 1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate (CID 155125941) is 1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for 1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for 1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOC(F)(F)CF.
What is the InChIKey of 1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate?
The InChIKey is LHIWHVSEGRVFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3/c1-4(2)5(10)11-12-6(8,9)3-7/h1,3H2,2H3.
What are the key properties of 1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate?
1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate has a molecular weight of 184.11 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoroethyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 155125941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).