N-(4-azidobutyl)-3,4-difluorobenzamide

C11H12F2N4O — CID 106386485

IUPACN-(4-azidobutyl)-3,4-difluorobenzamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2N4O/c12-9-4-3-8(7-10(9)13)11(18)15-5-1-2-6-16-17-14/h3-4,7H,1-2,5-6H2,(H,15,18)
InChIKeyOBPUTOFDUYEMNL-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.79
Rot. Bonds6

About N-(4-azidobutyl)-3,4-difluorobenzamide

N-(4-azidobutyl)-3,4-difluorobenzamide (PubChem CID 106386485) has the molecular formula C11H12F2N4O and a molecular weight of 254.24 g/mol. Its IUPAC name is N-(4-azidobutyl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-3,4-difluorobenzamide
PubChem CID106386485
Molecular FormulaC11H12F2N4O
Molecular Weight254.24 g/mol
Exact Mass254.10
IUPAC NameN-(4-azidobutyl)-3,4-difluorobenzamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2N4O/c12-9-4-3-8(7-10(9)13)11(18)15-5-1-2-6-16-17-14/h3-4,7H,1-2,5-6H2,(H,15,18)
InChIKeyOBPUTOFDUYEMNL-UHFFFAOYSA-N
XLogP2.79
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.79
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

N-(4-azidobutyl)-3-fluorobenzamide
CID 106386699
N-(4-azidobutyl)-3,4-dihydroxybenzamide
CID 106386706
N-(4-azidobutyl)-4-(trifluoromethyl)benzamide
CID 106386467
N-(4-azidobutyl)-3-fluoro-5-methylbenzamide
CID 106386517
N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide
CID 106386362
3,4-difluoro-N-heptylbenzamide
CID 91717416
N-(4-cyanobutyl)-3,4-difluorobenzamide
CID 63284826
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192
N-(3-azidopropyl)-3,4-dimethoxybenzamide
CID 61344006
N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide
CID 106386799
N-(3-azidopropyl)-6-bromonaphthalene-2-carboxamide
CID 115354417
N-(4-azidobutyl)-2-bromo-3-fluorobenzamide
CID 106386317

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-3,4-difluorobenzamide?
The IUPAC name of N-(4-azidobutyl)-3,4-difluorobenzamide (CID 106386485) is N-(4-azidobutyl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(4-azidobutyl)-3,4-difluorobenzamide?
The canonical SMILES for N-(4-azidobutyl)-3,4-difluorobenzamide is [N-]=[N+]=NCCCCNC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(4-azidobutyl)-3,4-difluorobenzamide?
The InChIKey is OBPUTOFDUYEMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O/c12-9-4-3-8(7-10(9)13)11(18)15-5-1-2-6-16-17-14/h3-4,7H,1-2,5-6H2,(H,15,18).
What are the key properties of N-(4-azidobutyl)-3,4-difluorobenzamide?
N-(4-azidobutyl)-3,4-difluorobenzamide has a molecular weight of 254.24 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-3,4-difluorobenzamide is sourced from PubChem (CID 106386485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).