methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate

C15H8ClF13O5 — CID 10460231

IUPACmethyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate
SMILESCOC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(Cl)C(F)(F)Oc1ccccc1
InChIInChI=1S/C15H8ClF13O5/c1-31-8(30)9(17,18)13(24,25)33-10(19,12(21,22)23)14(26,27)34-11(16,20)15(28,29)32-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyOEDDVKSEOYXABB-UHFFFAOYSA-N
MW550.65 g/mol
LogP5.78
Rot. Bonds10

About methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate

methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate (PubChem CID 10460231) has the molecular formula C15H8ClF13O5 and a molecular weight of 550.65 g/mol. Its IUPAC name is methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate
PubChem CID10460231
Molecular FormulaC15H8ClF13O5
Molecular Weight550.65 g/mol
Exact Mass549.99
IUPAC Namemethyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate
SMILESCOC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(Cl)C(F)(F)Oc1ccccc1
InChIInChI=1S/C15H8ClF13O5/c1-31-8(30)9(17,18)13(24,25)33-10(19,12(21,22)23)14(26,27)34-11(16,20)15(28,29)32-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyOEDDVKSEOYXABB-UHFFFAOYSA-N
XLogP5.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate?
The IUPAC name of methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate (CID 10460231) is methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate.
What is the SMILES notation for methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate?
The canonical SMILES for methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate is COC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(Cl)C(F)(F)Oc1ccccc1.
What is the InChIKey of methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate?
The InChIKey is OEDDVKSEOYXABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF13O5/c1-31-8(30)9(17,18)13(24,25)33-10(19,12(21,22)23)14(26,27)34-11(16,20)15(28,29)32-7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate?
methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate has a molecular weight of 550.65 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1-chloro-1,2,2-trifluoro-2-phenoxyethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate is sourced from PubChem (CID 10460231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).