3-benzoyloxy-2,2-difluorobutanoic acid

C11H10F2O4 — CID 164747020

IUPAC3-benzoyloxy-2,2-difluorobutanoic acid
SMILESCC(OC(=O)c1ccccc1)C(F)(F)C(=O)O
InChIInChI=1S/C11H10F2O4/c1-7(11(12,13)10(15)16)17-9(14)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)
InChIKeyIBKDYTWMJGVOIR-UHFFFAOYSA-N
MW244.19 g/mol
LogP1.95
Rot. Bonds4

About 3-benzoyloxy-2,2-difluorobutanoic acid

3-benzoyloxy-2,2-difluorobutanoic acid (PubChem CID 164747020) has the molecular formula C11H10F2O4 and a molecular weight of 244.19 g/mol. Its IUPAC name is 3-benzoyloxy-2,2-difluorobutanoic acid.

Molecular Properties

Compound Name3-benzoyloxy-2,2-difluorobutanoic acid
PubChem CID164747020
Molecular FormulaC11H10F2O4
Molecular Weight244.19 g/mol
Exact Mass244.05
IUPAC Name3-benzoyloxy-2,2-difluorobutanoic acid
SMILESCC(OC(=O)c1ccccc1)C(F)(F)C(=O)O
InChIInChI=1S/C11H10F2O4/c1-7(11(12,13)10(15)16)17-9(14)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)
InChIKeyIBKDYTWMJGVOIR-UHFFFAOYSA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trichloropropan-2-yl benzoate
CID 569862
[1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate
CID 89457691
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 156523145
[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate
CID 170081064
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
1-phenylethyl benzoate
CID 174857426
[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
CID 101242686
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate
CID 170526970
[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate
CID 11064283
propan-2-yl 4-benzoyloxybenzoate
CID 17160844

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-2,2-difluorobutanoic acid?
The IUPAC name of 3-benzoyloxy-2,2-difluorobutanoic acid (CID 164747020) is 3-benzoyloxy-2,2-difluorobutanoic acid.
What is the SMILES notation for 3-benzoyloxy-2,2-difluorobutanoic acid?
The canonical SMILES for 3-benzoyloxy-2,2-difluorobutanoic acid is CC(OC(=O)c1ccccc1)C(F)(F)C(=O)O.
What is the InChIKey of 3-benzoyloxy-2,2-difluorobutanoic acid?
The InChIKey is IBKDYTWMJGVOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O4/c1-7(11(12,13)10(15)16)17-9(14)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16).
What are the key properties of 3-benzoyloxy-2,2-difluorobutanoic acid?
3-benzoyloxy-2,2-difluorobutanoic acid has a molecular weight of 244.19 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-2,2-difluorobutanoic acid is sourced from PubChem (CID 164747020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).