3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide

C13H9BrFN3O3 — CID 107813287

IUPAC3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide
SMILESNc1cc(C(=O)Nc2ccc([N+](=O)[O-])c(F)c2)ccc1Br
InChIInChI=1S/C13H9BrFN3O3/c14-9-3-1-7(5-11(9)16)13(19)17-8-2-4-12(18(20)21)10(15)6-8/h1-6H,16H2,(H,17,19)
InChIKeyDFHDYNUXXRAOGG-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.33
Rot. Bonds3

About 3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide

3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide (PubChem CID 107813287) has the molecular formula C13H9BrFN3O3 and a molecular weight of 354.14 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide
PubChem CID107813287
Molecular FormulaC13H9BrFN3O3
Molecular Weight354.14 g/mol
Exact Mass352.98
IUPAC Name3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide
SMILESNc1cc(C(=O)Nc2ccc([N+](=O)[O-])c(F)c2)ccc1Br
InChIInChI=1S/C13H9BrFN3O3/c14-9-3-1-7(5-11(9)16)13(19)17-8-2-4-12(18(20)21)10(15)6-8/h1-6H,16H2,(H,17,19)
InChIKeyDFHDYNUXXRAOGG-UHFFFAOYSA-N
XLogP3.33
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-amino-4-bromo-N-(3,4-difluorophenyl)benzamide
CID 61090796
3-bromo-4-chloro-N-(3-fluoro-4-nitrophenyl)benzamide
CID 103852321
3-amino-N-(4-fluorophenyl)-4-nitrobenzamide
CID 62681564
3-amino-N-(3-fluoro-4-nitrophenyl)-4-propoxybenzamide
CID 110499941
2-bromo-N-(3-fluoro-4-nitrophenyl)pyridine-4-carboxamide
CID 103852327
N-(3,4-dichlorophenyl)-3-fluoro-4-nitrobenzamide
CID 62680379
N-(3,4-dimethylphenyl)-3-fluoro-4-nitrobenzamide
CID 62682340
3-amino-4-bromo-N-(4-fluoro-3-methylphenyl)benzamide
CID 55118828
3-amino-4-nitro-N-pyridin-4-ylbenzamide
CID 62681915
4-bromo-N-(4-bromo-3-fluorophenyl)-3-fluorobenzamide
CID 65435198
3-amino-N-(3-bromo-4-nitrophenyl)benzamide
CID 82864982
N-(4-bromo-3-chlorophenyl)-3-chloro-4-nitrobenzamide
CID 107619731

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide?
The IUPAC name of 3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide (CID 107813287) is 3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide?
The canonical SMILES for 3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide is Nc1cc(C(=O)Nc2ccc([N+](=O)[O-])c(F)c2)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide?
The InChIKey is DFHDYNUXXRAOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O3/c14-9-3-1-7(5-11(9)16)13(19)17-8-2-4-12(18(20)21)10(15)6-8/h1-6H,16H2,(H,17,19).
What are the key properties of 3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide?
3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide has a molecular weight of 354.14 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide is sourced from PubChem (CID 107813287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).