1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone

C8H6BrFN2O3 — CID 171018099

IUPAC1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone
SMILESNc1ccc(F)c(C(=O)CBr)c1[N+](=O)[O-]
InChIInChI=1S/C8H6BrFN2O3/c9-3-6(13)7-4(10)1-2-5(11)8(7)12(14)15/h1-2H,3,11H2
InChIKeyWCPJSBINVHZTCO-UHFFFAOYSA-N
MW277.05 g/mol
LogP1.89
Rot. Bonds3

About 1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone

1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone (PubChem CID 171018099) has the molecular formula C8H6BrFN2O3 and a molecular weight of 277.05 g/mol. Its IUPAC name is 1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone
PubChem CID171018099
Molecular FormulaC8H6BrFN2O3
Molecular Weight277.05 g/mol
Exact Mass275.95
IUPAC Name1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone
SMILESNc1ccc(F)c(C(=O)CBr)c1[N+](=O)[O-]
InChIInChI=1S/C8H6BrFN2O3/c9-3-6(13)7-4(10)1-2-5(11)8(7)12(14)15/h1-2H,3,11H2
InChIKeyWCPJSBINVHZTCO-UHFFFAOYSA-N
XLogP1.89
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.05
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018861
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone
CID 171025263
6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile
CID 171011105
2-bromo-1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 131414926
3,6-difluoro-2-nitrobenzamide
CID 131169296
2-bromo-4-fluoro-3-nitroaniline
CID 119019567
2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 118799232
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306
1-(5-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018676
1-(3-amino-6-chloro-2-nitrophenyl)-2-chloroethanone
CID 171022400
1-(4-amino-2-fluoro-5-nitrophenyl)-2-bromoethanone
CID 171018225

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone?
The IUPAC name of 1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone (CID 171018099) is 1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone.
What is the SMILES notation for 1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone?
The canonical SMILES for 1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone is Nc1ccc(F)c(C(=O)CBr)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone?
The InChIKey is WCPJSBINVHZTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2O3/c9-3-6(13)7-4(10)1-2-5(11)8(7)12(14)15/h1-2H,3,11H2.
What are the key properties of 1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone?
1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone has a molecular weight of 277.05 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone is sourced from PubChem (CID 171018099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).