(3-fluorophenyl) propaneperoxoate

C9H9FO3 — CID 174455690

IUPAC(3-fluorophenyl) propaneperoxoate
SMILESCCC(=O)OOc1cccc(F)c1
InChIInChI=1S/C9H9FO3/c1-2-9(11)13-12-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3
InChIKeyNGZCWSJROSJYQW-UHFFFAOYSA-N
MW184.17 g/mol
LogP2.07
Rot. Bonds3

About (3-fluorophenyl) propaneperoxoate

(3-fluorophenyl) propaneperoxoate (PubChem CID 174455690) has the molecular formula C9H9FO3 and a molecular weight of 184.17 g/mol. Its IUPAC name is (3-fluorophenyl) propaneperoxoate.

Molecular Properties

Compound Name(3-fluorophenyl) propaneperoxoate
PubChem CID174455690
Molecular FormulaC9H9FO3
Molecular Weight184.17 g/mol
Exact Mass184.05
IUPAC Name(3-fluorophenyl) propaneperoxoate
SMILESCCC(=O)OOc1cccc(F)c1
InChIInChI=1S/C9H9FO3/c1-2-9(11)13-12-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3
InChIKeyNGZCWSJROSJYQW-UHFFFAOYSA-N
XLogP2.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-fluorophenyl) propaneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-fluorophenoxy)hexan-3-one
CID 106801939
bis(3-fluorophenyl) hexanedioate
CID 91704929
ethyl 2-fluoro-2-(3-fluorophenoxy)acetate
CID 79356645
methyl 3-(3-fluorophenoxy)propanoate
CID 28889468
O-(3-fluorophenyl)hydroxylamine;propane
CID 23134075
butyl 2-(3-fluorophenoxy)acetate
CID 60644291
1-fluoro-3-pent-2-en-2-yloxybenzene
CID 91541622
2-(3-fluorophenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43413435
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
N-(2-ethylphenyl)-2-(3-fluorophenoxy)propanamide
CID 86918484
2-(3-fluorophenoxy)-1-(2,4,6-trimethylphenyl)ethanone
CID 43413394
2-(3-fluorophenoxy)-1-(4-methoxyphenyl)ethanone
CID 43413421

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) propaneperoxoate?
The IUPAC name of (3-fluorophenyl) propaneperoxoate (CID 174455690) is (3-fluorophenyl) propaneperoxoate.
What is the SMILES notation for (3-fluorophenyl) propaneperoxoate?
The canonical SMILES for (3-fluorophenyl) propaneperoxoate is CCC(=O)OOc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl) propaneperoxoate?
The InChIKey is NGZCWSJROSJYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO3/c1-2-9(11)13-12-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3.
What are the key properties of (3-fluorophenyl) propaneperoxoate?
(3-fluorophenyl) propaneperoxoate has a molecular weight of 184.17 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) propaneperoxoate is sourced from PubChem (CID 174455690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).