N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide

C12H14F2N4O — CID 106386362

IUPACN-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NCCCCN=[N+]=[N-])c1F
InChIInChI=1S/C12H14F2N4O/c1-8-4-5-9(13)10(11(8)14)12(19)16-6-2-3-7-17-18-15/h4-5H,2-3,6-7H2,1H3,(H,16,19)
InChIKeyKZYXBHYYUNPOOU-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.09
Rot. Bonds6

About N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide

N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide (PubChem CID 106386362) has the molecular formula C12H14F2N4O and a molecular weight of 268.27 g/mol. Its IUPAC name is N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide
PubChem CID106386362
Molecular FormulaC12H14F2N4O
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC NameN-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)NCCCCN=[N+]=[N-])c1F
InChIInChI=1S/C12H14F2N4O/c1-8-4-5-9(13)10(11(8)14)12(19)16-6-2-3-7-17-18-15/h4-5H,2-3,6-7H2,1H3,(H,16,19)
InChIKeyKZYXBHYYUNPOOU-UHFFFAOYSA-N
XLogP3.09
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.09
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'}

Analyze N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-difluoro-N-(3-iodopropyl)-3-methylbenzamide
CID 114503969
N-(4-azidobutyl)-3,4-difluorobenzamide
CID 106386485
N-(4-azidobutyl)-3-fluoro-5-methylbenzamide
CID 106386517
N-(4-azidobutyl)-2-bromo-3-fluorobenzamide
CID 106386317
N-(4-azidobutyl)-3-fluorobenzamide
CID 106386699
N-(4-azidobutyl)-3-methylthiophene-2-carboxamide
CID 106386478
N-(4-azidobutyl)-2-bromo-4-methylbenzamide
CID 106386313
N-(4-azidobutyl)-2-chloro-4-methylbenzamide
CID 106386858
N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide
CID 106386799
N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide
CID 82818845
N-[3-(cyclopropylamino)propyl]-2,6-difluoro-3-methylbenzamide
CID 82816392
N-(4-azidobutyl)-2-methylpyridine-3-carboxamide
CID 106386346

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide?
The IUPAC name of N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide (CID 106386362) is N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide.
What is the SMILES notation for N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide?
The canonical SMILES for N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide is Cc1ccc(F)c(C(=O)NCCCCN=[N+]=[N-])c1F.
What is the InChIKey of N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide?
The InChIKey is KZYXBHYYUNPOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O/c1-8-4-5-9(13)10(11(8)14)12(19)16-6-2-3-7-17-18-15/h4-5H,2-3,6-7H2,1H3,(H,16,19).
What are the key properties of N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide?
N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide has a molecular weight of 268.27 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide is sourced from PubChem (CID 106386362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).