methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate

C9H5F9O4 — CID 53251466

IUPACmethyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate
SMILESC=C(C(=O)OC(C(=O)OC)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F9O4/c1-3(7(10,11)12)4(19)22-6(5(20)21-2,8(13,14)15)9(16,17)18/h1H2,2H3
InChIKeyZAZAPIHTVGCWAY-UHFFFAOYSA-N
MW348.12 g/mol
LogP2.68
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate

methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate (PubChem CID 53251466) has the molecular formula C9H5F9O4 and a molecular weight of 348.12 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate
PubChem CID53251466
Molecular FormulaC9H5F9O4
Molecular Weight348.12 g/mol
Exact Mass348.00
IUPAC Namemethyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate
SMILESC=C(C(=O)OC(C(=O)OC)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F9O4/c1-3(7(10,11)12)4(19)22-6(5(20)21-2,8(13,14)15)9(16,17)18/h1H2,2H3
InChIKeyZAZAPIHTVGCWAY-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate 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-Oxo-2-(2,2,2-trifluoroethoxy)ethyl methacrylate
CID 57811026
Methacrylic acid 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl ester
CID 13510723
Tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 20615533
Tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate
CID 20615534
[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate
CID 20751083
Ethyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propanoate
CID 20802368
Tert-butyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]propanoate
CID 20802386
2-[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxyethyl 2-methylprop-2-enoate
CID 21896107
[2-Oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylprop-2-enoate
CID 25212002
Methyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 53251464
Methyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(trifluoromethyl)propanoate
CID 53251465
2-Methylpropyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 53251467

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate (CID 53251466) is methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate is C=C(C(=O)OC(C(=O)OC)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate?
The InChIKey is ZAZAPIHTVGCWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F9O4/c1-3(7(10,11)12)4(19)22-6(5(20)21-2,8(13,14)15)9(16,17)18/h1H2,2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate?
methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate has a molecular weight of 348.12 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propanoate is sourced from PubChem (CID 53251466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).