N-(4-azidobutyl)-2-bromo-3-fluorobenzamide

C11H12BrFN4O — CID 106386317

IUPACN-(4-azidobutyl)-2-bromo-3-fluorobenzamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1cccc(F)c1Br
InChIInChI=1S/C11H12BrFN4O/c12-10-8(4-3-5-9(10)13)11(18)15-6-1-2-7-16-17-14/h3-5H,1-2,6-7H2,(H,15,18)
InChIKeyBJWNFCAHKRICMZ-UHFFFAOYSA-N
MW315.15 g/mol
LogP3.41
Rot. Bonds6

About N-(4-azidobutyl)-2-bromo-3-fluorobenzamide

N-(4-azidobutyl)-2-bromo-3-fluorobenzamide (PubChem CID 106386317) has the molecular formula C11H12BrFN4O and a molecular weight of 315.15 g/mol. Its IUPAC name is N-(4-azidobutyl)-2-bromo-3-fluorobenzamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-2-bromo-3-fluorobenzamide
PubChem CID106386317
Molecular FormulaC11H12BrFN4O
Molecular Weight315.15 g/mol
Exact Mass314.02
IUPAC NameN-(4-azidobutyl)-2-bromo-3-fluorobenzamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1cccc(F)c1Br
InChIInChI=1S/C11H12BrFN4O/c12-10-8(4-3-5-9(10)13)11(18)15-6-1-2-7-16-17-14/h3-5H,1-2,6-7H2,(H,15,18)
InChIKeyBJWNFCAHKRICMZ-UHFFFAOYSA-N
XLogP3.41
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-fluoro-N-(5-hydroxypentyl)benzamide
CID 107317884
N-(4-azidobutyl)-3-fluorobenzamide
CID 106386699
N-(3-azidopropyl)-4-bromo-2-fluorobenzamide
CID 61344699
N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide
CID 106386362
N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide
CID 106386799
N-(4-azidobutyl)-2-bromo-4-methylbenzamide
CID 106386313
N-(3-azidopropyl)-2-chlorobenzamide
CID 61343976
N-(4-azidobutyl)-3,4-difluorobenzamide
CID 106386485
N-(4-azidobutyl)-2-methylpyridine-3-carboxamide
CID 106386346
2-bromo-N-[3-(ethylamino)-3-oxopropyl]-3-fluorobenzamide
CID 113410640
N-(4-azidobutyl)-3-fluoro-5-methylbenzamide
CID 106386517
N-(3-azidopropyl)-4-fluoro-2-hydroxybenzamide
CID 107016285

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-2-bromo-3-fluorobenzamide?
The IUPAC name of N-(4-azidobutyl)-2-bromo-3-fluorobenzamide (CID 106386317) is N-(4-azidobutyl)-2-bromo-3-fluorobenzamide.
What is the SMILES notation for N-(4-azidobutyl)-2-bromo-3-fluorobenzamide?
The canonical SMILES for N-(4-azidobutyl)-2-bromo-3-fluorobenzamide is [N-]=[N+]=NCCCCNC(=O)c1cccc(F)c1Br.
What is the InChIKey of N-(4-azidobutyl)-2-bromo-3-fluorobenzamide?
The InChIKey is BJWNFCAHKRICMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4O/c12-10-8(4-3-5-9(10)13)11(18)15-6-1-2-7-16-17-14/h3-5H,1-2,6-7H2,(H,15,18).
What are the key properties of N-(4-azidobutyl)-2-bromo-3-fluorobenzamide?
N-(4-azidobutyl)-2-bromo-3-fluorobenzamide has a molecular weight of 315.15 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-2-bromo-3-fluorobenzamide is sourced from PubChem (CID 106386317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).