2-bromo-5-fluoro-4-nitroaniline

C6H4BrFN2O2 — CID 57488513

IUPAC2-bromo-5-fluoro-4-nitroaniline
SMILESNc1cc(F)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C6H4BrFN2O2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H,9H2
InChIKeyPKDUOURYTVRBLI-UHFFFAOYSA-N
MW235.01 g/mol
LogP2.08
Rot. Bonds1

About 2-bromo-5-fluoro-4-nitroaniline

2-bromo-5-fluoro-4-nitroaniline (PubChem CID 57488513) has the molecular formula C6H4BrFN2O2 and a molecular weight of 235.01 g/mol. Its IUPAC name is 2-bromo-5-fluoro-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-5-fluoro-4-nitroaniline
PubChem CID57488513
Molecular FormulaC6H4BrFN2O2
Molecular Weight235.01 g/mol
Exact Mass233.94
IUPAC Name2-bromo-5-fluoro-4-nitroaniline
SMILESNc1cc(F)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C6H4BrFN2O2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H,9H2
InChIKeyPKDUOURYTVRBLI-UHFFFAOYSA-N
XLogP2.08
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.01
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-bromo-5-fluoro-4-nitrophenol
CID 66598465
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-(2-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
2-amino-4-fluoro-5-nitrobenzenesulfonic acid
CID 22766368
4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
CID 158896033
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
CID 67469276
3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide
CID 107813287
1-bromo-2,4,5-trinitrobenzene
CID 13333986
1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene
CID 169353314
2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile
CID 86662399

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-4-nitroaniline?
The IUPAC name of 2-bromo-5-fluoro-4-nitroaniline (CID 57488513) is 2-bromo-5-fluoro-4-nitroaniline.
What is the SMILES notation for 2-bromo-5-fluoro-4-nitroaniline?
The canonical SMILES for 2-bromo-5-fluoro-4-nitroaniline is Nc1cc(F)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-5-fluoro-4-nitroaniline?
The InChIKey is PKDUOURYTVRBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrFN2O2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H,9H2.
What are the key properties of 2-bromo-5-fluoro-4-nitroaniline?
2-bromo-5-fluoro-4-nitroaniline has a molecular weight of 235.01 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-4-nitroaniline is sourced from PubChem (CID 57488513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).