2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate

C9ClF16O4- — CID 102400219

IUPAC2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate
SMILESO=C([O-])C(F)(F)OC(F)(F)C(F)(OC(F)(F)C(F)(C(F)(F)F)C(F)(F)Cl)C(F)(F)F
InChIInChI=1S/C9HClF16O4/c10-5(15,16)3(13,6(17,18)19)8(23,24)30-4(14,7(20,21)22)9(25,26)29-2(11,12)1(27)28/h(H,27,28)/p-1
InChIKeyIHKHVYIZHSTOPG-UHFFFAOYSA-M
MW511.52 g/mol
LogP3.88
Rot. Bonds8

About 2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate

2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate (PubChem CID 102400219) has the molecular formula C9ClF16O4- and a molecular weight of 511.52 g/mol. Its IUPAC name is 2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Name2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate
PubChem CID102400219
Molecular FormulaC9ClF16O4-
Molecular Weight511.52 g/mol
Exact Mass510.92
IUPAC Name2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate
SMILESO=C([O-])C(F)(F)OC(F)(F)C(F)(OC(F)(F)C(F)(C(F)(F)F)C(F)(F)Cl)C(F)(F)F
InChIInChI=1S/C9HClF16O4/c10-5(15,16)3(13,6(17,18)19)8(23,24)30-4(14,7(20,21)22)9(25,26)29-2(11,12)1(27)28/h(H,27,28)/p-1
InChIKeyIHKHVYIZHSTOPG-UHFFFAOYSA-M
XLogP3.88
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
sodium 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetate
CID 175696447
2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid
CID 162396472
potassium 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propanoate
CID 23693894
2,2-difluoro-2-[(E)-1,1,2,2,3,4,5,5,5-nonafluoropent-3-enoxy]acetate
CID 162679402
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
sodium 2-[[[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetate
CID 165362394
1-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)oxy-1,1,3,3,3-pentafluoropropan-2-one
CID 23236340
2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]acetyl fluoride;1,1,1,2,3,3-hexafluoro-3-(1-fluoroethenoxy)-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propane
CID 160862772
2,2-difluoro-2-methoxyacetate
CID 164747737
2-(2-chloro-1,1,2,2-tetrafluoroethoxy)-2,2-difluoroacetic acid
CID 15570709
[3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate
CID 121401313

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate?
The IUPAC name of 2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate (CID 102400219) is 2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate.
What is the SMILES notation for 2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate?
The canonical SMILES for 2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate is O=C([O-])C(F)(F)OC(F)(F)C(F)(OC(F)(F)C(F)(C(F)(F)F)C(F)(F)Cl)C(F)(F)F.
What is the InChIKey of 2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate?
The InChIKey is IHKHVYIZHSTOPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9HClF16O4/c10-5(15,16)3(13,6(17,18)19)8(23,24)30-4(14,7(20,21)22)9(25,26)29-2(11,12)1(27)28/h(H,27,28)/p-1.
What are the key properties of 2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate?
2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate has a molecular weight of 511.52 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[chloro(difluoro)methyl]-1,1,2,3,3,3-hexafluoropropoxy]-1,1,2,3,3,3-hexafluoropropoxy]-2,2-difluoroacetate is sourced from PubChem (CID 102400219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).