ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate

C10H12F6O4 — CID 168844951

IUPACethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate
SMILESC=C(COCC(O)(C(F)(F)F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H12F6O4/c1-3-20-7(17)6(2)4-19-5-8(18,9(11,12)13)10(14,15)16/h18H,2-5H2,1H3
InChIKeyFSKRUOVJCYKQTQ-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.98
Rot. Bonds6

About ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate

ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate (PubChem CID 168844951) has the molecular formula C10H12F6O4 and a molecular weight of 310.19 g/mol. Its IUPAC name is ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate
PubChem CID168844951
Molecular FormulaC10H12F6O4
Molecular Weight310.19 g/mol
Exact Mass310.06
IUPAC Nameethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate
SMILESC=C(COCC(O)(C(F)(F)F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H12F6O4/c1-3-20-7(17)6(2)4-19-5-8(18,9(11,12)13)10(14,15)16/h18H,2-5H2,1H3
InChIKeyFSKRUOVJCYKQTQ-UHFFFAOYSA-N
XLogP1.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate with MolForge

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Related Compounds

ethyl 2-(2,2,3,3,3-pentafluoropropoxymethyl)prop-2-enoate
CID 139681010
ethyl 2-[(2-bromo-2-methylpropoxy)methyl]prop-2-enoate
CID 141483564
propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate
CID 139680991
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
ethyl 2-(methoxymethoxymethyl)prop-2-enoate
CID 15153939
ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
ethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]prop-2-enoate
CID 112586950
ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
CID 15040536
ethyl 2-(phosphorosomethoxymethoxymethyl)prop-2-enoate
CID 87600703
2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 139630888
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate
CID 167546988
ethyl 2-[2-(2-methylpropoxy)ethoxymethyl]prop-2-enoate
CID 106446640

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate (CID 168844951) is ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate is C=C(COCC(O)(C(F)(F)F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate?
The InChIKey is FSKRUOVJCYKQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O4/c1-3-20-7(17)6(2)4-19-5-8(18,9(11,12)13)10(14,15)16/h18H,2-5H2,1H3.
What are the key properties of ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate?
ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate has a molecular weight of 310.19 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate is sourced from PubChem (CID 168844951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).