4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide

C13H13BrFN3O — CID 28880184

IUPAC4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFN3O/c14-10-2-3-11(12(15)8-10)13(19)17-4-1-6-18-7-5-16-9-18/h2-3,5,7-9H,1,4,6H2,(H,17,19)
InChIKeyYNIXEKHGJQXTDB-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.60
Rot. Bonds5

About 4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide

4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 28880184) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID28880184
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFN3O/c14-10-2-3-11(12(15)8-10)13(19)17-4-1-6-18-7-5-16-9-18/h2-3,5,7-9H,1,4,6H2,(H,17,19)
InChIKeyYNIXEKHGJQXTDB-UHFFFAOYSA-N
XLogP2.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.60
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 4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of 4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide (CID 28880184) is 4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide is O=C(NCCCn1ccnc1)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is YNIXEKHGJQXTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c14-10-2-3-11(12(15)8-10)13(19)17-4-1-6-18-7-5-16-9-18/h2-3,5,7-9H,1,4,6H2,(H,17,19).
What are the key properties of 4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide?
4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 326.17 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 28880184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).