N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide

C13H7BrFN3O5 — CID 3306901

IUPACN-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide
SMILESO=C(Nc1ccc(Br)cc1F)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H7BrFN3O5/c14-7-1-4-11(10(15)5-7)16-13(19)9-3-2-8(17(20)21)6-12(9)18(22)23/h1-6H,(H,16,19)
InChIKeyWPCJMQLDOCTQHG-UHFFFAOYSA-N
MW384.12 g/mol
LogP3.66
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide

N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide (PubChem CID 3306901) has the molecular formula C13H7BrFN3O5 and a molecular weight of 384.12 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide
PubChem CID3306901
Molecular FormulaC13H7BrFN3O5
Molecular Weight384.12 g/mol
Exact Mass382.96
IUPAC NameN-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide
SMILESO=C(Nc1ccc(Br)cc1F)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H7BrFN3O5/c14-7-1-4-11(10(15)5-7)16-13(19)9-3-2-8(17(20)21)6-12(9)18(22)23/h1-6H,(H,16,19)
InChIKeyWPCJMQLDOCTQHG-UHFFFAOYSA-N
XLogP3.66
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.12
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-(2-fluoro-4-nitrophenyl)benzamide
CID 103886519
N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide
CID 4159361
N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide
CID 23769969
N-(2-bromophenyl)-2,4-dinitrobenzamide
CID 4244481
N-(4-bromo-2-fluorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215688
4-bromo-2-hydroxy-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107745262
5-bromo-2-chloro-N-(2-fluoro-5-nitrophenyl)benzamide
CID 1338128
4-fluoro-N-(2-fluoro-4-hydroxyphenyl)-2-nitrobenzamide
CID 75502193
N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532466
4-fluoro-N-(2-fluoro-4-nitrophenyl)-2-methylbenzamide
CID 115745847
2-chloro-N-(2,4-difluorophenyl)-4-nitrobenzamide
CID 773721
4-chloro-N-(2-fluoro-4-hydroxyphenyl)-2-nitrobenzamide
CID 64786289

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide (CID 3306901) is N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide is O=C(Nc1ccc(Br)cc1F)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide?
The InChIKey is WPCJMQLDOCTQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFN3O5/c14-7-1-4-11(10(15)5-7)16-13(19)9-3-2-8(17(20)21)6-12(9)18(22)23/h1-6H,(H,16,19).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide?
N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide has a molecular weight of 384.12 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide is sourced from PubChem (CID 3306901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).