methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate

C9H3Cl2F13O4 — CID 10624985

IUPACmethyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-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)Cl
InChIInChI=1S/C9H3Cl2F13O4/c1-26-2(25)3(12,13)8(21,22)27-4(14,7(18,19)20)9(23,24)28-6(11,17)5(10,15)16/h1H3
InChIKeyDLQKBJJQDQIFNC-UHFFFAOYSA-N
MW493.00 g/mol
LogP4.94
Rot. Bonds8

About methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate

methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate (PubChem CID 10624985) has the molecular formula C9H3Cl2F13O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate
PubChem CID10624985
Molecular FormulaC9H3Cl2F13O4
Molecular Weight493.00 g/mol
Exact Mass491.92
IUPAC Namemethyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-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)Cl
InChIInChI=1S/C9H3Cl2F13O4/c1-26-2(25)3(12,13)8(21,22)27-4(14,7(18,19)20)9(23,24)28-6(11,17)5(10,15)16/h1H3
InChIKeyDLQKBJJQDQIFNC-UHFFFAOYSA-N
XLogP4.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10460231
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methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
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2-[1-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)oxy-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid
CID 102331882
[2,2,3,3-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoro-2-fluorosulfonylethoxy)propoxy]propanoyl] 2,2,3,3-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoro-2-fluorosulfonylethoxy)propoxy]propaneperoxoate
CID 141080446
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CID 13024469
[1,1,2,3,3,3-hexafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethoxy]ethoxy]propyl] 2,2,3,3,3-pentafluoropropanoate
CID 131724887
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2-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,2-tetrafluoroethanesulfonyl fluoride
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate?
The IUPAC name of methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate (CID 10624985) is methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate.
What is the SMILES notation for methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate?
The canonical SMILES for methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-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)Cl.
What is the InChIKey of methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate?
The InChIKey is DLQKBJJQDQIFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2F13O4/c1-26-2(25)3(12,13)8(21,22)27-4(14,7(18,19)20)9(23,24)28-6(11,17)5(10,15)16/h1H3.
What are the key properties of methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate?
methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate has a molecular weight of 493.00 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate is sourced from PubChem (CID 10624985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).