4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid

C12H12F2O5 — CID 164747547

IUPAC4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(COC(=O)c1ccccc1)C(F)(F)C(=O)O
InChIInChI=1S/C12H12F2O5/c1-11(18,12(13,14)10(16)17)7-19-9(15)8-5-3-2-4-6-8/h2-6,18H,7H2,1H3,(H,16,17)
InChIKeyZLZJLDABXOFPFF-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.31
Rot. Bonds5

About 4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid

4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid (PubChem CID 164747547) has the molecular formula C12H12F2O5 and a molecular weight of 274.22 g/mol. Its IUPAC name is 4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
PubChem CID164747547
Molecular FormulaC12H12F2O5
Molecular Weight274.22 g/mol
Exact Mass274.07
IUPAC Name4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(COC(=O)c1ccccc1)C(F)(F)C(=O)O
InChIInChI=1S/C12H12F2O5/c1-11(18,12(13,14)10(16)17)7-19-9(15)8-5-3-2-4-6-8/h2-6,18H,7H2,1H3,(H,16,17)
InChIKeyZLZJLDABXOFPFF-UHFFFAOYSA-N
XLogP1.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trihydroxyethyl benzoate
CID 150026963
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
2,2,4-trimethylpentyl benzoate
CID 146500869
3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302

Frequently Asked Questions

What is the IUPAC name of 4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid (CID 164747547) is 4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid is CC(O)(COC(=O)c1ccccc1)C(F)(F)C(=O)O.
What is the InChIKey of 4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid?
The InChIKey is ZLZJLDABXOFPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O5/c1-11(18,12(13,14)10(16)17)7-19-9(15)8-5-3-2-4-6-8/h2-6,18H,7H2,1H3,(H,16,17).
What are the key properties of 4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid?
4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid has a molecular weight of 274.22 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 164747547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).