4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid

C5H3F5O3 — CID 90039716

IUPAC4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid
SMILESO=C(O)C(C(=O)C(F)F)C(F)(F)F
InChIInChI=1S/C5H3F5O3/c6-3(7)2(11)1(4(12)13)5(8,9)10/h1,3H,(H,12,13)
InChIKeyHHVNVRAPJKFGBH-UHFFFAOYSA-N
MW206.07 g/mol
LogP1.08
Rot. Bonds3

About 4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid

4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid (PubChem CID 90039716) has the molecular formula C5H3F5O3 and a molecular weight of 206.07 g/mol. Its IUPAC name is 4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid
PubChem CID90039716
Molecular FormulaC5H3F5O3
Molecular Weight206.07 g/mol
Exact Mass206.00
IUPAC Name4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid
SMILESO=C(O)C(C(=O)C(F)F)C(F)(F)F
InChIInChI=1S/C5H3F5O3/c6-3(7)2(11)1(4(12)13)5(8,9)10/h1,3H,(H,12,13)
InChIKeyHHVNVRAPJKFGBH-UHFFFAOYSA-N
XLogP1.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.07
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid?
The IUPAC name of 4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid (CID 90039716) is 4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid is O=C(O)C(C(=O)C(F)F)C(F)(F)F.
What is the InChIKey of 4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid?
The InChIKey is HHVNVRAPJKFGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F5O3/c6-3(7)2(11)1(4(12)13)5(8,9)10/h1,3H,(H,12,13).
What are the key properties of 4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid?
4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid has a molecular weight of 206.07 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-oxo-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 90039716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).