N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide

C11H11ClF2N4O — CID 106386799

IUPACN-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C11H11ClF2N4O/c12-8-6-9(13)7(5-10(8)14)11(19)16-3-1-2-4-17-18-15/h5-6H,1-4H2,(H,16,19)
InChIKeyCWKHGHGETJHCLN-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.44
Rot. Bonds6

About N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide

N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide (PubChem CID 106386799) has the molecular formula C11H11ClF2N4O and a molecular weight of 288.69 g/mol. Its IUPAC name is N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide
PubChem CID106386799
Molecular FormulaC11H11ClF2N4O
Molecular Weight288.69 g/mol
Exact Mass288.06
IUPAC NameN-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C11H11ClF2N4O/c12-8-6-9(13)7(5-10(8)14)11(19)16-3-1-2-4-17-18-15/h5-6H,1-4H2,(H,16,19)
InChIKeyCWKHGHGETJHCLN-UHFFFAOYSA-N
XLogP3.44
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.44
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': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminobutyl)-4-chloro-2,5-difluorobenzamide
CID 82783569
4-chloro-2,5-difluoro-N-(5-hydroxypentyl)benzamide
CID 107318738
N-(4-azidobutyl)-2-chloro-4-methylbenzamide
CID 106386858
N-(2-azidoethyl)-5-chloro-2-fluorobenzamide
CID 61343785
N-(4-azidobutyl)-2-bromo-3-fluorobenzamide
CID 106386317
N-(3-azidopropyl)-4-bromo-2-fluorobenzamide
CID 61344699
N-(3-azidopropyl)-2-chlorobenzamide
CID 61343976
N-(4-azidobutyl)-3,4-difluorobenzamide
CID 106386485
N-(3-azidopropyl)-2-chloro-4-methylbenzamide
CID 106863546
N-(4-azidobutyl)-3-fluorobenzamide
CID 106386699
N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide
CID 106386362
N-(4-azidobutyl)-3-fluoro-5-methylbenzamide
CID 106386517

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide?
The IUPAC name of N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide (CID 106386799) is N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide.
What is the SMILES notation for N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide?
The canonical SMILES for N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide is [N-]=[N+]=NCCCCNC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide?
The InChIKey is CWKHGHGETJHCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N4O/c12-8-6-9(13)7(5-10(8)14)11(19)16-3-1-2-4-17-18-15/h5-6H,1-4H2,(H,16,19).
What are the key properties of N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide?
N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide has a molecular weight of 288.69 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide is sourced from PubChem (CID 106386799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).