(3-amino-4-fluorophenyl) ethaneperoxoate

C8H8FNO3 — CID 90010453

IUPAC(3-amino-4-fluorophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(F)c(N)c1
InChIInChI=1S/C8H8FNO3/c1-5(11)12-13-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3
InChIKeyWUVIQTUEKOWQEC-UHFFFAOYSA-N
MW185.15 g/mol
LogP1.26
Rot. Bonds2

About (3-amino-4-fluorophenyl) ethaneperoxoate

(3-amino-4-fluorophenyl) ethaneperoxoate (PubChem CID 90010453) has the molecular formula C8H8FNO3 and a molecular weight of 185.15 g/mol. Its IUPAC name is (3-amino-4-fluorophenyl) ethaneperoxoate.

Molecular Properties

Compound Name(3-amino-4-fluorophenyl) ethaneperoxoate
PubChem CID90010453
Molecular FormulaC8H8FNO3
Molecular Weight185.15 g/mol
Exact Mass185.05
IUPAC Name(3-amino-4-fluorophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(F)c(N)c1
InChIInChI=1S/C8H8FNO3/c1-5(11)12-13-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3
InChIKeyWUVIQTUEKOWQEC-UHFFFAOYSA-N
XLogP1.26
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-amino-4-fluorophenoxy)propanoate
CID 66717597
methyl (2R)-2-(3-amino-4-fluorophenoxy)propanoate
CID 170783565
2,5-difluoroaniline;ethane
CID 143759951
5-[1-(2,6-difluorophenyl)ethoxy]-2-fluoroaniline
CID 58022078
CID 53446480
CID 53446480
1-[2-amino-4-(3-bromo-4-fluorophenoxy)phenyl]ethanone
CID 104529391
(3-amino-4-methylphenyl) acetate
CID 66838768
methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427
ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate
CID 58288185
tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
CID 58288302
(E)-3-(3-amino-4-fluorophenyl)-N-methylprop-2-enamide
CID 39239019
N-[(3-amino-4-fluorophenyl)methyl]acetamide
CID 89277317

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluorophenyl) ethaneperoxoate?
The IUPAC name of (3-amino-4-fluorophenyl) ethaneperoxoate (CID 90010453) is (3-amino-4-fluorophenyl) ethaneperoxoate.
What is the SMILES notation for (3-amino-4-fluorophenyl) ethaneperoxoate?
The canonical SMILES for (3-amino-4-fluorophenyl) ethaneperoxoate is CC(=O)OOc1ccc(F)c(N)c1.
What is the InChIKey of (3-amino-4-fluorophenyl) ethaneperoxoate?
The InChIKey is WUVIQTUEKOWQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO3/c1-5(11)12-13-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3.
What are the key properties of (3-amino-4-fluorophenyl) ethaneperoxoate?
(3-amino-4-fluorophenyl) ethaneperoxoate has a molecular weight of 185.15 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-fluorophenyl) ethaneperoxoate is sourced from PubChem (CID 90010453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).