[(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate

C12H14F2O5 — CID 89036015

IUPAC[(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate
SMILESCC(F)(F)C(OC(=O)c1ccccc1)[C@@H](CO)OO
InChIInChI=1S/C12H14F2O5/c1-12(13,14)10(9(7-15)19-17)18-11(16)8-5-3-2-4-6-8/h2-6,9-10,15,17H,7H2,1H3/t9-,10?/m1/s1
InChIKeyDLGQKOKWNQIWKK-YHMJZVADSA-N
MW276.23 g/mol
LogP1.72
Rot. Bonds6

About [(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate

[(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate (PubChem CID 89036015) has the molecular formula C12H14F2O5 and a molecular weight of 276.23 g/mol. Its IUPAC name is [(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate
PubChem CID89036015
Molecular FormulaC12H14F2O5
Molecular Weight276.23 g/mol
Exact Mass276.08
IUPAC Name[(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate
SMILESCC(F)(F)C(OC(=O)c1ccccc1)[C@@H](CO)OO
InChIInChI=1S/C12H14F2O5/c1-12(13,14)10(9(7-15)19-17)18-11(16)8-5-3-2-4-6-8/h2-6,9-10,15,17H,7H2,1H3/t9-,10?/m1/s1
InChIKeyDLGQKOKWNQIWKK-YHMJZVADSA-N
XLogP1.72
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
CID 102154537
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate
CID 170526970
[(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate
CID 54381762
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
CID 142273525
[4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate
CID 122219288
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
3-benzoyloxy-4,5,5-trimethylhexanoic acid
CID 174419659
[(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate
CID 102525258
[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
CID 101242686

Frequently Asked Questions

What is the IUPAC name of [(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate?
The IUPAC name of [(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate (CID 89036015) is [(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate.
What is the SMILES notation for [(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate?
The canonical SMILES for [(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate is CC(F)(F)C(OC(=O)c1ccccc1)[C@@H](CO)OO.
What is the InChIKey of [(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate?
The InChIKey is DLGQKOKWNQIWKK-YHMJZVADSA-N. The full InChI is InChI=1S/C12H14F2O5/c1-12(13,14)10(9(7-15)19-17)18-11(16)8-5-3-2-4-6-8/h2-6,9-10,15,17H,7H2,1H3/t9-,10?/m1/s1.
What are the key properties of [(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate?
[(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate has a molecular weight of 276.23 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate is sourced from PubChem (CID 89036015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).