2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid

C6H4F6O4 — CID 139815427

IUPAC2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid
SMILESCOC(=O)C(F)(C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F6O4/c1-16-3(15)4(7,2(13)14)5(8,9)6(10,11)12/h1H3,(H,13,14)
InChIKeyWGKHXFZBWRGCSK-UHFFFAOYSA-N
MW254.08 g/mol
LogP1.15
Rot. Bonds3

About 2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid

2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid (PubChem CID 139815427) has the molecular formula C6H4F6O4 and a molecular weight of 254.08 g/mol. Its IUPAC name is 2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid
PubChem CID139815427
Molecular FormulaC6H4F6O4
Molecular Weight254.08 g/mol
Exact Mass254.00
IUPAC Name2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid
SMILESCOC(=O)C(F)(C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F6O4/c1-16-3(15)4(7,2(13)14)5(8,9)6(10,11)12/h1H3,(H,13,14)
InChIKeyWGKHXFZBWRGCSK-UHFFFAOYSA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid?
The IUPAC name of 2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid (CID 139815427) is 2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid.
What is the SMILES notation for 2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid?
The canonical SMILES for 2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid is COC(=O)C(F)(C(=O)O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid?
The InChIKey is WGKHXFZBWRGCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O4/c1-16-3(15)4(7,2(13)14)5(8,9)6(10,11)12/h1H3,(H,13,14).
What are the key properties of 2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid?
2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid has a molecular weight of 254.08 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid is sourced from PubChem (CID 139815427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).