3,4-difluorobenzenecarboperoxoic acid

C7H4F2O3 — CID 171800921

IUPAC3,4-difluorobenzenecarboperoxoic acid
SMILESO=C(OO)c1ccc(F)c(F)c1
InChIInChI=1S/C7H4F2O3/c8-5-2-1-4(3-6(5)9)7(10)12-11/h1-3,11H
InChIKeyTYDOOFFUCMGJNJ-UHFFFAOYSA-N
MW174.10 g/mol
LogP1.59
Rot. Bonds1

About 3,4-difluorobenzenecarboperoxoic acid

3,4-difluorobenzenecarboperoxoic acid (PubChem CID 171800921) has the molecular formula C7H4F2O3 and a molecular weight of 174.10 g/mol. Its IUPAC name is 3,4-difluorobenzenecarboperoxoic acid.

Molecular Properties

Compound Name3,4-difluorobenzenecarboperoxoic acid
PubChem CID171800921
Molecular FormulaC7H4F2O3
Molecular Weight174.10 g/mol
Exact Mass174.01
IUPAC Name3,4-difluorobenzenecarboperoxoic acid
SMILESO=C(OO)c1ccc(F)c(F)c1
InChIInChI=1S/C7H4F2O3/c8-5-2-1-4(3-6(5)9)7(10)12-11/h1-3,11H
InChIKeyTYDOOFFUCMGJNJ-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.10
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

cyclobutyl 3,4-difluorobenzoate
CID 174934695
naphthalene-2,6-dicarboperoxoic acid
CID 163709162
(2,3-dichlorophenyl) 3,4-difluorobenzoate
CID 91717059
(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate
CID 55375913
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
2-(3,4-difluorophenyl)-2-oxoacetaldehyde
CID 2782290
pentan-2-yl 3,4-difluorobenzoate
CID 91716937
tetradecyl 3,4-difluorobenzoate
CID 91717371
(2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate
CID 91717061
1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
1-(3,4-difluorophenyl)-2-methoxy-2-methylpropan-1-one
CID 79197155

Frequently Asked Questions

What is the IUPAC name of 3,4-difluorobenzenecarboperoxoic acid?
The IUPAC name of 3,4-difluorobenzenecarboperoxoic acid (CID 171800921) is 3,4-difluorobenzenecarboperoxoic acid.
What is the SMILES notation for 3,4-difluorobenzenecarboperoxoic acid?
The canonical SMILES for 3,4-difluorobenzenecarboperoxoic acid is O=C(OO)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluorobenzenecarboperoxoic acid?
The InChIKey is TYDOOFFUCMGJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2O3/c8-5-2-1-4(3-6(5)9)7(10)12-11/h1-3,11H.
What are the key properties of 3,4-difluorobenzenecarboperoxoic acid?
3,4-difluorobenzenecarboperoxoic acid has a molecular weight of 174.10 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluorobenzenecarboperoxoic acid is sourced from PubChem (CID 171800921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).