(2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate

C10H11F7O6 — CID 20733516

IUPAC(2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate
SMILESCC1(COC(=O)C(OF)(OC(F)(F)CF)C(F)(F)F)OCCO1
InChIInChI=1S/C10H11F7O6/c1-7(20-2-3-21-7)5-19-6(18)9(23-17,10(14,15)16)22-8(12,13)4-11/h2-5H2,1H3
InChIKeySTKLQHBXWNTWLX-UHFFFAOYSA-N
MW360.18 g/mol
LogP2.03
Rot. Bonds7

About (2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate

(2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate (PubChem CID 20733516) has the molecular formula C10H11F7O6 and a molecular weight of 360.18 g/mol. Its IUPAC name is (2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Name(2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate
PubChem CID20733516
Molecular FormulaC10H11F7O6
Molecular Weight360.18 g/mol
Exact Mass360.04
IUPAC Name(2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate
SMILESCC1(COC(=O)C(OF)(OC(F)(F)CF)C(F)(F)F)OCCO1
InChIInChI=1S/C10H11F7O6/c1-7(20-2-3-21-7)5-19-6(18)9(23-17,10(14,15)16)22-8(12,13)4-11/h2-5H2,1H3
InChIKeySTKLQHBXWNTWLX-UHFFFAOYSA-N
XLogP2.03
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate?
The IUPAC name of (2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate (CID 20733516) is (2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate.
What is the SMILES notation for (2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate?
The canonical SMILES for (2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate is CC1(COC(=O)C(OF)(OC(F)(F)CF)C(F)(F)F)OCCO1.
What is the InChIKey of (2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate?
The InChIKey is STKLQHBXWNTWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F7O6/c1-7(20-2-3-21-7)5-19-6(18)9(23-17,10(14,15)16)22-8(12,13)4-11/h2-5H2,1H3.
What are the key properties of (2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate?
(2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate has a molecular weight of 360.18 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 20733516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).