2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid

C9H4F14O5 — CID 162396615

IUPAC2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid
SMILESO=C(O)COC(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F14O5/c10-3(4(11,12)26-1-2(24)25)27-8(20,21)9(22,23)28-7(18,19)5(13,14)6(15,16)17/h3H,1H2,(H,24,25)
InChIKeyXLWPSCROLZWCFY-UHFFFAOYSA-N
MW458.10 g/mol
LogP3.99
Rot. Bonds10

About 2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid

2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid (PubChem CID 162396615) has the molecular formula C9H4F14O5 and a molecular weight of 458.10 g/mol. Its IUPAC name is 2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid
PubChem CID162396615
Molecular FormulaC9H4F14O5
Molecular Weight458.10 g/mol
Exact Mass457.98
IUPAC Name2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid
SMILESO=C(O)COC(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F14O5/c10-3(4(11,12)26-1-2(24)25)27-8(20,21)9(22,23)28-7(18,19)5(13,14)6(15,16)17/h3H,1H2,(H,24,25)
InChIKeyXLWPSCROLZWCFY-UHFFFAOYSA-N
XLogP3.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.10
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(carboxymethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]acetic acid
CID 102362717
2-(1,1,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)acetic acid
CID 71425836
(3R,4R,5S)-3,4,5,6-tetrahydroxy-1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexan-2-one
CID 90907812
2-fluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]acetic acid
CID 162396535
1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate
CID 162752844
1,1,2,2,3,3,4,4-octafluoro-5-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pentane
CID 134451384
1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol
CID 142549364
[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl] hypofluorite
CID 170110314
diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate
CID 89361975
2,2,3,3-tetrafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecoxy)ethoxy]propanoic acid
CID 163324622
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
azane;2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetic acid
CID 175696446

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid (CID 162396615) is 2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid is O=C(O)COC(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid?
The InChIKey is XLWPSCROLZWCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F14O5/c10-3(4(11,12)26-1-2(24)25)27-8(20,21)9(22,23)28-7(18,19)5(13,14)6(15,16)17/h3H,1H2,(H,24,25).
What are the key properties of 2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid?
2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid has a molecular weight of 458.10 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 162396615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).