N-(4-azidobutyl)-3-fluoro-5-methylbenzamide

C12H15FN4O — CID 106386517

IUPACN-(4-azidobutyl)-3-fluoro-5-methylbenzamide
SMILESCc1cc(F)cc(C(=O)NCCCCN=[N+]=[N-])c1
InChIInChI=1S/C12H15FN4O/c1-9-6-10(8-11(13)7-9)12(18)15-4-2-3-5-16-17-14/h6-8H,2-5H2,1H3,(H,15,18)
InChIKeyNCCIDWMYFFNXRC-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.95
Rot. Bonds6

About N-(4-azidobutyl)-3-fluoro-5-methylbenzamide

N-(4-azidobutyl)-3-fluoro-5-methylbenzamide (PubChem CID 106386517) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is N-(4-azidobutyl)-3-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-3-fluoro-5-methylbenzamide
PubChem CID106386517
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC NameN-(4-azidobutyl)-3-fluoro-5-methylbenzamide
SMILESCc1cc(F)cc(C(=O)NCCCCN=[N+]=[N-])c1
InChIInChI=1S/C12H15FN4O/c1-9-6-10(8-11(13)7-9)12(18)15-4-2-3-5-16-17-14/h6-8H,2-5H2,1H3,(H,15,18)
InChIKeyNCCIDWMYFFNXRC-UHFFFAOYSA-N
XLogP2.95
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.95
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-fluoro-5-nitrobenzamide
CID 106386884
N-(4-azidobutyl)-3-fluorobenzamide
CID 106386699
N-(3-azidopropyl)-3-methyl-5-nitrobenzamide
CID 113396321
N-(4-azidobutyl)-3,4-difluorobenzamide
CID 106386485
N-(4-azidobutyl)-2,6-difluoro-3-methylbenzamide
CID 106386362
N-(4-azidobutyl)-2-bromo-4-methylbenzamide
CID 106386313
N-(4-azidobutyl)-2-chloro-4-methylbenzamide
CID 106386858
3-fluoro-5-methyl-N-(3-methylsulfanylpropyl)benzamide
CID 122142996
N-(4-azidobutyl)-3,4-dihydroxybenzamide
CID 106386706
N-(4-azidobutyl)-4-(trifluoromethyl)benzamide
CID 106386467
N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide
CID 106386799
N-(5-amino-4-methylpentyl)-3-fluoro-5-methylbenzamide
CID 106153590

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-3-fluoro-5-methylbenzamide?
The IUPAC name of N-(4-azidobutyl)-3-fluoro-5-methylbenzamide (CID 106386517) is N-(4-azidobutyl)-3-fluoro-5-methylbenzamide.
What is the SMILES notation for N-(4-azidobutyl)-3-fluoro-5-methylbenzamide?
The canonical SMILES for N-(4-azidobutyl)-3-fluoro-5-methylbenzamide is Cc1cc(F)cc(C(=O)NCCCCN=[N+]=[N-])c1.
What is the InChIKey of N-(4-azidobutyl)-3-fluoro-5-methylbenzamide?
The InChIKey is NCCIDWMYFFNXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-9-6-10(8-11(13)7-9)12(18)15-4-2-3-5-16-17-14/h6-8H,2-5H2,1H3,(H,15,18).
What are the key properties of N-(4-azidobutyl)-3-fluoro-5-methylbenzamide?
N-(4-azidobutyl)-3-fluoro-5-methylbenzamide has a molecular weight of 250.28 g/mol, XLogP of 2.95, 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-fluoro-5-methylbenzamide is sourced from PubChem (CID 106386517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).