4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide

C13H16BrFN2O2 — CID 60674522

IUPAC4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
SMILESCC(C)C(=O)NCCNC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O2/c1-8(2)12(18)16-5-6-17-13(19)10-4-3-9(14)7-11(10)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyJCCAJEJGHIHPMN-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.09
Rot. Bonds5

About 4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide

4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide (PubChem CID 60674522) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
PubChem CID60674522
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
SMILESCC(C)C(=O)NCCNC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O2/c1-8(2)12(18)16-5-6-17-13(19)10-4-3-9(14)7-11(10)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyJCCAJEJGHIHPMN-UHFFFAOYSA-N
XLogP2.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide (CID 60674522) is 4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide is CC(C)C(=O)NCCNC(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide?
The InChIKey is JCCAJEJGHIHPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-8(2)12(18)16-5-6-17-13(19)10-4-3-9(14)7-11(10)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide?
4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide has a molecular weight of 331.19 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide is sourced from PubChem (CID 60674522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).