4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide

C13H9BrFN3O3 — CID 107794756

IUPAC4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide
SMILESNc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Br)c(F)c1
InChIInChI=1S/C13H9BrFN3O3/c14-10-4-2-8(18(20)21)6-12(10)17-13(19)9-3-1-7(16)5-11(9)15/h1-6H,16H2,(H,17,19)
InChIKeyDGURDHURPZYQSP-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.33
Rot. Bonds3

About 4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide

4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide (PubChem CID 107794756) has the molecular formula C13H9BrFN3O3 and a molecular weight of 354.14 g/mol. Its IUPAC name is 4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide
PubChem CID107794756
Molecular FormulaC13H9BrFN3O3
Molecular Weight354.14 g/mol
Exact Mass352.98
IUPAC Name4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide
SMILESNc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Br)c(F)c1
InChIInChI=1S/C13H9BrFN3O3/c14-10-4-2-8(18(20)21)6-12(10)17-13(19)9-3-1-7(16)5-11(9)15/h1-6H,16H2,(H,17,19)
InChIKeyDGURDHURPZYQSP-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

N-(2-bromo-5-nitrophenyl)-2,3-difluorobenzamide
CID 81495048
2-bromo-N-(2-bromo-5-nitrophenyl)-4-chlorobenzamide
CID 107988324
5-amino-2-bromo-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107744382
4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide
CID 161172413
N-(5-amino-2-fluorophenyl)-2-[2-[(2-fluoro-5-nitrophenyl)carbamoyl]phenyl]benzamide
CID 67556047
N-(2-bromo-5-fluorophenyl)-2-chloro-5-nitrobenzamide
CID 103753653
N-(2-bromo-5-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 81270163
2-bromo-N-(2-bromo-5-nitrophenyl)furan-3-carboxamide
CID 106854180
N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide
CID 61038158
N-(2-chloro-5-nitrophenyl)-2,4-difluorobenzamide
CID 127502598
2,4-dibromo-N-(2-fluoro-4-nitrophenyl)benzamide
CID 103886519
2-amino-N-(2-fluoro-5-nitrophenyl)-5-methylbenzamide
CID 62510366

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide?
The IUPAC name of 4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide (CID 107794756) is 4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide.
What is the SMILES notation for 4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide?
The canonical SMILES for 4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide is Nc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Br)c(F)c1.
What is the InChIKey of 4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide?
The InChIKey is DGURDHURPZYQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O3/c14-10-4-2-8(18(20)21)6-12(10)17-13(19)9-3-1-7(16)5-11(9)15/h1-6H,16H2,(H,17,19).
What are the key properties of 4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide?
4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide 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 4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide is sourced from PubChem (CID 107794756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).