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

C11H13BrFN3O2 — CID 55118573

IUPACN-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide
SMILESCC(=O)NCCNC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C11H13BrFN3O2/c1-6(17)15-2-3-16-11(18)7-4-10(14)9(13)5-8(7)12/h4-5H,2-3,14H2,1H3,(H,15,17)(H,16,18)
InChIKeyCTXYIUFLEALPPZ-UHFFFAOYSA-N
MW318.15 g/mol
LogP1.04
Rot. Bonds4

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

N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide (PubChem CID 55118573) has the molecular formula C11H13BrFN3O2 and a molecular weight of 318.15 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide
PubChem CID55118573
Molecular FormulaC11H13BrFN3O2
Molecular Weight318.15 g/mol
Exact Mass317.02
IUPAC NameN-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide
SMILESCC(=O)NCCNC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C11H13BrFN3O2/c1-6(17)15-2-3-16-11(18)7-4-10(14)9(13)5-8(7)12/h4-5H,2-3,14H2,1H3,(H,15,17)(H,16,18)
InChIKeyCTXYIUFLEALPPZ-UHFFFAOYSA-N
XLogP1.04
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-bromo-N-ethyl-4-fluorobenzamide
CID 62831065
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CID 63329018
5-amino-2-bromo-4-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 62814568
5-amino-2-bromo-4-fluoro-N-(2-methyl-3-methylsulfanylpropyl)benzamide
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5-amino-2-bromo-4-fluoro-N-(2-methylsulfinylpropyl)benzamide
CID 113483959
5-amino-2-bromo-4-fluoro-N-pentan-3-ylbenzamide
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CID 62815798

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide?
The IUPAC name of N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide (CID 55118573) is N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide?
The canonical SMILES for N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide is CC(=O)NCCNC(=O)c1cc(N)c(F)cc1Br.
What is the InChIKey of N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide?
The InChIKey is CTXYIUFLEALPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3O2/c1-6(17)15-2-3-16-11(18)7-4-10(14)9(13)5-8(7)12/h4-5H,2-3,14H2,1H3,(H,15,17)(H,16,18).
What are the key properties of N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide?
N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide has a molecular weight of 318.15 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide is sourced from PubChem (CID 55118573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).