5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide

C13H9BrFN3O3 — CID 104781598

IUPAC5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide
SMILESNc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H9BrFN3O3/c14-10-6-8(2-3-11(10)15)17-13(19)9-5-7(16)1-4-12(9)18(20)21/h1-6H,16H2,(H,17,19)
InChIKeyBIXXINACTJZBBP-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.33
Rot. Bonds3

About 5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide

5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide (PubChem CID 104781598) has the molecular formula C13H9BrFN3O3 and a molecular weight of 354.14 g/mol. Its IUPAC name is 5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide
PubChem CID104781598
Molecular FormulaC13H9BrFN3O3
Molecular Weight354.14 g/mol
Exact Mass352.98
IUPAC Name5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide
SMILESNc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H9BrFN3O3/c14-10-6-8(2-3-11(10)15)17-13(19)9-5-7(16)1-4-12(9)18(20)21/h1-6H,16H2,(H,17,19)
InChIKeyBIXXINACTJZBBP-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

5-amino-N-(3-chloro-4-fluorophenyl)-2-nitrobenzamide
CID 62154053
5-amino-N-(4-fluoro-3-methylphenyl)-2-nitrobenzamide
CID 62811596
5-amino-N-(3-bromophenyl)-2-nitrobenzamide
CID 62154023
2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide
CID 104776958
5-amino-N-(4-iodophenyl)-2-nitrobenzamide
CID 62155605
4-amino-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 107794431
5-amino-N-(2-bromo-4-fluorophenyl)-2-nitrobenzamide
CID 62156280
N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide
CID 63214695
N-(3-bromo-4-fluorophenyl)-2-chloro-5-nitropyridine-4-carboxamide
CID 103734087
5-amino-N-(2-fluoro-5-methylphenyl)-2-nitrobenzamide
CID 62156286
4-amino-2-fluoro-N-(4-methyl-3-nitrophenyl)benzamide
CID 107793705
5-chloro-N-(3,4-difluorophenyl)-2-nitrobenzamide
CID 3462912

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide?
The IUPAC name of 5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide (CID 104781598) is 5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide is Nc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide?
The InChIKey is BIXXINACTJZBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O3/c14-10-6-8(2-3-11(10)15)17-13(19)9-5-7(16)1-4-12(9)18(20)21/h1-6H,16H2,(H,17,19).
What are the key properties of 5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide?
5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide 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 5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide is sourced from PubChem (CID 104781598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).