N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide

C13H17BrFNO3 — CID 126819143

IUPACN-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide
SMILESCCOCCCC(=O)Nc1cc(Br)c(F)cc1OC
InChIInChI=1S/C13H17BrFNO3/c1-3-19-6-4-5-13(17)16-11-7-9(14)10(15)8-12(11)18-2/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyYAKLEYFLLKUGDM-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.35
Rot. Bonds7

About N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide

N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide (PubChem CID 126819143) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide
PubChem CID126819143
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC NameN-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide
SMILESCCOCCCC(=O)Nc1cc(Br)c(F)cc1OC
InChIInChI=1S/C13H17BrFNO3/c1-3-19-6-4-5-13(17)16-11-7-9(14)10(15)8-12(11)18-2/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyYAKLEYFLLKUGDM-UHFFFAOYSA-N
XLogP3.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide?
The IUPAC name of N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide (CID 126819143) is N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide?
The canonical SMILES for N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide is CCOCCCC(=O)Nc1cc(Br)c(F)cc1OC.
What is the InChIKey of N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide?
The InChIKey is YAKLEYFLLKUGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-3-19-6-4-5-13(17)16-11-7-9(14)10(15)8-12(11)18-2/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide?
N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide has a molecular weight of 334.19 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-methoxyphenyl)-4-ethoxybutanamide is sourced from PubChem (CID 126819143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).