3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid

C8HF13O4 — CID 139831264

IUPAC3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid
SMILESO=C(O)C(=O)C(F)(OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8HF13O4/c9-3(5(11,12)13,1(22)2(23)24)25-8(20,21)4(10,6(14,15)16)7(17,18)19/h(H,23,24)
InChIKeyJHOSQCPJFFMQIC-UHFFFAOYSA-N
MW408.07 g/mol
LogP3.31
Rot. Bonds5

About 3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid

3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid (PubChem CID 139831264) has the molecular formula C8HF13O4 and a molecular weight of 408.07 g/mol. Its IUPAC name is 3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid.

Molecular Properties

Compound Name3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid
PubChem CID139831264
Molecular FormulaC8HF13O4
Molecular Weight408.07 g/mol
Exact Mass407.97
IUPAC Name3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid
SMILESO=C(O)C(=O)C(F)(OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8HF13O4/c9-3(5(11,12)13,1(22)2(23)24)25-8(20,21)4(10,6(14,15)16)7(17,18)19/h(H,23,24)
InChIKeyJHOSQCPJFFMQIC-UHFFFAOYSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.07
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,3,3-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanoic acid;hydrofluoride
CID 88684763
2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethoxy)propoxy]propanoic acid
CID 87119578
2-(2-carboxy-1,1,2,2-tetrafluoroethoxy)-2,3,3,3-tetrafluoropropanoic acid
CID 11484889
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid;hydrochloride
CID 88623980
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-[1,1,2,3,3,3-hexafluoro-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-[1,1,2,3,3,3-hexafluoro-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-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid
CID 102469476
4-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid
CID 58623351
1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one
CID 22750746
(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-fluorosulfonylethoxy)propanoyl fluoride
CID 98110115
2,3,3,3-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)propanoyl fluoride
CID 11696776
1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one
CID 88530414
(2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl bromide
CID 97290730
(2S)-2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2,3,3,3-tetrafluoropropanoyl fluoride
CID 98454810

Frequently Asked Questions

What is the IUPAC name of 3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid?
The IUPAC name of 3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid (CID 139831264) is 3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid.
What is the SMILES notation for 3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid?
The canonical SMILES for 3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid is O=C(O)C(=O)C(F)(OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid?
The InChIKey is JHOSQCPJFFMQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF13O4/c9-3(5(11,12)13,1(22)2(23)24)25-8(20,21)4(10,6(14,15)16)7(17,18)19/h(H,23,24).
What are the key properties of 3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid?
3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid has a molecular weight of 408.07 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-2-oxobutanoic acid is sourced from PubChem (CID 139831264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).