N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide

C13H7BrFN3O5 — CID 4159361

IUPACN-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(Br)cc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7BrFN3O5/c14-8-1-2-12(11(15)5-8)16-13(19)7-3-9(17(20)21)6-10(4-7)18(22)23/h1-6H,(H,16,19)
InChIKeyWBYSQZRMITVVAW-UHFFFAOYSA-N
MW384.12 g/mol
LogP3.66
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide

N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide (PubChem CID 4159361) has the molecular formula C13H7BrFN3O5 and a molecular weight of 384.12 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide
PubChem CID4159361
Molecular FormulaC13H7BrFN3O5
Molecular Weight384.12 g/mol
Exact Mass382.96
IUPAC NameN-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(Br)cc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7BrFN3O5/c14-8-1-2-12(11(15)5-8)16-13(19)7-3-9(17(20)21)6-10(4-7)18(22)23/h1-6H,(H,16,19)
InChIKeyWBYSQZRMITVVAW-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

ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26363152
N-(4-bromo-2-fluorophenyl)-4-fluoro-3-nitrobenzamide
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N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide
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1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
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3,5-dinitro-N-(2,3,4-trifluorophenyl)benzamide
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3-bromo-5-chloro-N-(2-fluoro-4-nitrophenyl)benzamide
CID 103827004
2,4-dibromo-N-(2-fluoro-4-nitrophenyl)benzamide
CID 103886519
N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7771079
N-(4-chloro-2-fluorophenyl)-4-nitrobenzamide
CID 4173118
N-(4-bromo-2-fluorophenyl)-2-chloro-6-nitrobenzamide
CID 63658381
N-(4-bromo-2-fluorophenyl)pyridazine-4-carboxamide
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3-bromo-5-chloro-N-(2-fluoro-5-nitrophenyl)benzamide
CID 103826554

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide (CID 4159361) is N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide is O=C(Nc1ccc(Br)cc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide?
The InChIKey is WBYSQZRMITVVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFN3O5/c14-8-1-2-12(11(15)5-8)16-13(19)7-3-9(17(20)21)6-10(4-7)18(22)23/h1-6H,(H,16,19).
What are the key properties of N-(4-bromo-2-fluorophenyl)-3,5-dinitrobenzamide?
N-(4-bromo-2-fluorophenyl)-3,5-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)-3,5-dinitrobenzamide is sourced from PubChem (CID 4159361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).