2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide

C13H17BrFN3O2 — CID 75427249

IUPAC2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide
SMILESCC(NC(=O)CNc1cc(F)cc(Br)c1)C(=O)N(C)C
InChIInChI=1S/C13H17BrFN3O2/c1-8(13(20)18(2)3)17-12(19)7-16-11-5-9(14)4-10(15)6-11/h4-6,8,16H,7H2,1-3H3,(H,17,19)
InChIKeyXPUVLMIXBSTUGH-UHFFFAOYSA-N
MW346.20 g/mol
LogP1.59
Rot. Bonds5

About 2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide

2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide (PubChem CID 75427249) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide
PubChem CID75427249
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide
SMILESCC(NC(=O)CNc1cc(F)cc(Br)c1)C(=O)N(C)C
InChIInChI=1S/C13H17BrFN3O2/c1-8(13(20)18(2)3)17-12(19)7-16-11-5-9(14)4-10(15)6-11/h4-6,8,16H,7H2,1-3H3,(H,17,19)
InChIKeyXPUVLMIXBSTUGH-UHFFFAOYSA-N
XLogP1.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide (CID 75427249) is 2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide is CC(NC(=O)CNc1cc(F)cc(Br)c1)C(=O)N(C)C.
What is the InChIKey of 2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide?
The InChIKey is XPUVLMIXBSTUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-8(13(20)18(2)3)17-12(19)7-16-11-5-9(14)4-10(15)6-11/h4-6,8,16H,7H2,1-3H3,(H,17,19).
What are the key properties of 2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide?
2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide has a molecular weight of 346.20 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-5-fluoroanilino)acetyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 75427249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).