3-ethyl-2-fluorobenzenecarboperoxoic acid

C9H9FO3 — CID 22459800

IUPAC3-ethyl-2-fluorobenzenecarboperoxoic acid
SMILESCCc1cccc(C(=O)OO)c1F
InChIInChI=1S/C9H9FO3/c1-2-6-4-3-5-7(8(6)10)9(11)13-12/h3-5,12H,2H2,1H3
InChIKeySALAWZSBMNENLU-UHFFFAOYSA-N
MW184.17 g/mol
LogP2.02
Rot. Bonds2

About 3-ethyl-2-fluorobenzenecarboperoxoic acid

3-ethyl-2-fluorobenzenecarboperoxoic acid (PubChem CID 22459800) has the molecular formula C9H9FO3 and a molecular weight of 184.17 g/mol. Its IUPAC name is 3-ethyl-2-fluorobenzenecarboperoxoic acid.

Molecular Properties

Compound Name3-ethyl-2-fluorobenzenecarboperoxoic acid
PubChem CID22459800
Molecular FormulaC9H9FO3
Molecular Weight184.17 g/mol
Exact Mass184.05
IUPAC Name3-ethyl-2-fluorobenzenecarboperoxoic acid
SMILESCCc1cccc(C(=O)OO)c1F
InChIInChI=1S/C9H9FO3/c1-2-6-4-3-5-7(8(6)10)9(11)13-12/h3-5,12H,2H2,1H3
InChIKeySALAWZSBMNENLU-UHFFFAOYSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 52.02
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

3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107119721
2-docosylbenzenecarboperoxoic acid
CID 90868590
ethyl 2,3-difluorobenzoate
CID 2761174
2-(2-methylpropyl)benzenecarboperoxoic acid
CID 87614566
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
methyl 2-fluoro-3-propoxybenzoate
CID 146035428
2-ethoxybenzenecarboperoxoic acid
CID 22314606
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126
ethyl 3-amino-2-fluorobenzoate
CID 46311258
2-tert-butylbenzene-1,3-dicarboperoxoic acid
CID 23043490
2-bromo-1-[3-(bromomethyl)-2-fluorophenyl]propan-1-one
CID 130924550
methyl 2-fluoro-3-(2-oxo-2-prop-2-enoxyethyl)benzoate
CID 58345874

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-fluorobenzenecarboperoxoic acid?
The IUPAC name of 3-ethyl-2-fluorobenzenecarboperoxoic acid (CID 22459800) is 3-ethyl-2-fluorobenzenecarboperoxoic acid.
What is the SMILES notation for 3-ethyl-2-fluorobenzenecarboperoxoic acid?
The canonical SMILES for 3-ethyl-2-fluorobenzenecarboperoxoic acid is CCc1cccc(C(=O)OO)c1F.
What is the InChIKey of 3-ethyl-2-fluorobenzenecarboperoxoic acid?
The InChIKey is SALAWZSBMNENLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO3/c1-2-6-4-3-5-7(8(6)10)9(11)13-12/h3-5,12H,2H2,1H3.
What are the key properties of 3-ethyl-2-fluorobenzenecarboperoxoic acid?
3-ethyl-2-fluorobenzenecarboperoxoic acid has a molecular weight of 184.17 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-fluorobenzenecarboperoxoic acid is sourced from PubChem (CID 22459800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).