2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid

C9HF15O4 — CID 14174315

IUPAC2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C9HF15O4/c10-1(11)2(12)27-9(23,24)6(17,7(18,19)20)28-8(21,22)5(15,16)4(13,14)3(25)26/h(H,25,26)
InChIKeyQMMLNXDAOGWHBE-UHFFFAOYSA-N
MW458.07 g/mol
LogP4.82
Rot. Bonds8

About 2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid

2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid (PubChem CID 14174315) has the molecular formula C9HF15O4 and a molecular weight of 458.07 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid
PubChem CID14174315
Molecular FormulaC9HF15O4
Molecular Weight458.07 g/mol
Exact Mass457.96
IUPAC Name2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C9HF15O4/c10-1(11)2(12)27-9(23,24)6(17,7(18,19)20)28-8(21,22)5(15,16)4(13,14)3(25)26/h(H,25,26)
InChIKeyQMMLNXDAOGWHBE-UHFFFAOYSA-N
XLogP4.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.07
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,2,2-trifluoroethenoxy)propoxy]propanoic acid
CID 138394713
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyoctane-1-sulfonic acid
CID 163324587
1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypentane-1-sulfonic acid
CID 101028064
1,1,1,2,3,3-hexafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)-3-(1,2,2-trifluoroethenoxy)propane
CID 11730669
azane;1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonic acid
CID 87161896
1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonamide
CID 102187425
azane;2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butanoic acid
CID 175893923
2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoyl chloride
CID 131719956
1,1,2,2-tetrafluoro-2-[1,1,2,3,3,4,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)butan-2-yl]oxyethanesulfonic acid
CID 137353314
4-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid
CID 58623351
2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropane-1-sulfonate
CID 58445655
sodium [1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 101009227

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid (CID 14174315) is 2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid?
The InChIKey is QMMLNXDAOGWHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF15O4/c10-1(11)2(12)27-9(23,24)6(17,7(18,19)20)28-8(21,22)5(15,16)4(13,14)3(25)26/h(H,25,26).
What are the key properties of 2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid?
2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid has a molecular weight of 458.07 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid is sourced from PubChem (CID 14174315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).