[4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate

C12H10F8O6 — CID 59310424

IUPAC[4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1OC(OC(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)C1OC
InChIInChI=1S/C12H10F8O6/c1-3-6(21)24-4-5-7(23-2)9(13,14)11(25-5,12(18,19)20)26-8(22)10(15,16)17/h3,5,7H,1,4H2,2H3
InChIKeyXTAPDEAMUULDPX-UHFFFAOYSA-N
MW402.19 g/mol
LogP2.13
Rot. Bonds5

About [4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate

[4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate (PubChem CID 59310424) has the molecular formula C12H10F8O6 and a molecular weight of 402.19 g/mol. Its IUPAC name is [4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate
PubChem CID59310424
Molecular FormulaC12H10F8O6
Molecular Weight402.19 g/mol
Exact Mass402.03
IUPAC Name[4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1OC(OC(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)C1OC
InChIInChI=1S/C12H10F8O6/c1-3-6(21)24-4-5-7(23-2)9(13,14)11(25-5,12(18,19)20)26-8(22)10(15,16)17/h3,5,7H,1,4H2,2H3
InChIKeyXTAPDEAMUULDPX-UHFFFAOYSA-N
XLogP2.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate?
The IUPAC name of [4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate (CID 59310424) is [4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate.
What is the SMILES notation for [4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate?
The canonical SMILES for [4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate is C=CC(=O)OCC1OC(OC(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)C1OC.
What is the InChIKey of [4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate?
The InChIKey is XTAPDEAMUULDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F8O6/c1-3-6(21)24-4-5-7(23-2)9(13,14)11(25-5,12(18,19)20)26-8(22)10(15,16)17/h3,5,7H,1,4H2,2H3.
What are the key properties of [4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate?
[4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate has a molecular weight of 402.19 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-3-methoxy-5-(2,2,2-trifluoroacetyl)oxy-5-(trifluoromethyl)oxolan-2-yl]methyl prop-2-enoate is sourced from PubChem (CID 59310424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).