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

C6H7F3O3 — CID 155125944

IUPAC2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCC(F)(F)F
InChIInChI=1S/C6H7F3O3/c1-4(2)5(10)12-11-3-6(7,8)9/h1,3H2,2H3
InChIKeyXXBVZYHBLOGOFB-UHFFFAOYSA-N
MW184.11 g/mol
LogP1.60
Rot. Bonds3

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

2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate (PubChem CID 155125944) has the molecular formula C6H7F3O3 and a molecular weight of 184.11 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate
PubChem CID155125944
Molecular FormulaC6H7F3O3
Molecular Weight184.11 g/mol
Exact Mass184.03
IUPAC Name2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCC(F)(F)F
InChIInChI=1S/C6H7F3O3/c1-4(2)5(10)12-11-3-6(7,8)9/h1,3H2,2H3
InChIKeyXXBVZYHBLOGOFB-UHFFFAOYSA-N
XLogP1.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze 2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
2-(3,3,3-trifluoropropoxy)ethyl 2-methylprop-2-enoate
CID 121324189
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
3-(2,2,2-trifluoroethoxy)but-3-en-2-one
CID 71773825
prop-1-en-2-yl 2-methylprop-2-eneperoxoate
CID 175421471
1,1,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;trifluoromethyl 2-methylprop-2-enoate
CID 123374776
ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium
CID 159160579
tert-butyl 2-methylprop-2-eneperoxoate
CID 14092181
1,4,4,4-tetrafluorobutyl 2-methylprop-2-enoate
CID 87071252
2-(3,3,3-trifluoropropanoyloxy)ethyl 2-methylprop-2-enoate
CID 87414433
oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate
CID 18326856

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate (CID 155125944) is 2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate?
The InChIKey is XXBVZYHBLOGOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3/c1-4(2)5(10)12-11-3-6(7,8)9/h1,3H2,2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate?
2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate has a molecular weight of 184.11 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 155125944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).