1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone

C8H7BrFN2O2- — CID 163610745

IUPAC1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone
SMILESNc1cc(F)c(C(=O)CBr)cc1N[O-]
InChIInChI=1S/C8H7BrFN2O2/c9-3-8(13)4-1-7(12-14)6(11)2-5(4)10/h1-2,12H,3,11H2/q-1
InChIKeyDLGCFBZLGXKQRK-UHFFFAOYSA-N
MW262.06 g/mol
LogP1.90
Rot. Bonds3

About 1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone

1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone (PubChem CID 163610745) has the molecular formula C8H7BrFN2O2- and a molecular weight of 262.06 g/mol. Its IUPAC name is 1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone.

Molecular Properties

Compound Name1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone
PubChem CID163610745
Molecular FormulaC8H7BrFN2O2-
Molecular Weight262.06 g/mol
Exact Mass260.97
IUPAC Name1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone
SMILESNc1cc(F)c(C(=O)CBr)cc1N[O-]
InChIInChI=1S/C8H7BrFN2O2/c9-3-8(13)4-1-7(12-14)6(11)2-5(4)10/h1-2,12H,3,11H2/q-1
InChIKeyDLGCFBZLGXKQRK-UHFFFAOYSA-N
XLogP1.90
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-2-fluoro-5-nitrophenyl)-2-bromoethanone
CID 171018225
1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone
CID 171018288
1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone
CID 171021855
1-(2-amino-3,5-difluorophenyl)-2-bromoethanone
CID 171017638
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone
CID 171016538
2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone
CID 171021355
1-(5-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018676
2-bromo-1-(4-chloro-2-fluorophenyl)ethanone
CID 22121443
2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone
CID 118838056
2-bromo-1-(2-fluoro-5-methylsulfonylphenyl)ethanone
CID 99770936
2-bromo-1-(2-fluoro-4-methylsulfonylphenyl)ethanone
CID 11173933

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone?
The IUPAC name of 1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone (CID 163610745) is 1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone.
What is the SMILES notation for 1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone?
The canonical SMILES for 1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone is Nc1cc(F)c(C(=O)CBr)cc1N[O-].
What is the InChIKey of 1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone?
The InChIKey is DLGCFBZLGXKQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFN2O2/c9-3-8(13)4-1-7(12-14)6(11)2-5(4)10/h1-2,12H,3,11H2/q-1.
What are the key properties of 1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone?
1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone has a molecular weight of 262.06 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone is sourced from PubChem (CID 163610745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).