N-(4-azidobutyl)-4-(trifluoromethyl)benzamide

C12H13F3N4O — CID 106386467

IUPACN-(4-azidobutyl)-4-(trifluoromethyl)benzamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)10-5-3-9(4-6-10)11(20)17-7-1-2-8-18-19-16/h3-6H,1-2,7-8H2,(H,17,20)
InChIKeyBFMDAANBOCBFNT-UHFFFAOYSA-N
MW286.26 g/mol
LogP3.53
Rot. Bonds6

About N-(4-azidobutyl)-4-(trifluoromethyl)benzamide

N-(4-azidobutyl)-4-(trifluoromethyl)benzamide (PubChem CID 106386467) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is N-(4-azidobutyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-4-(trifluoromethyl)benzamide
PubChem CID106386467
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC NameN-(4-azidobutyl)-4-(trifluoromethyl)benzamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)10-5-3-9(4-6-10)11(20)17-7-1-2-8-18-19-16/h3-6H,1-2,7-8H2,(H,17,20)
InChIKeyBFMDAANBOCBFNT-UHFFFAOYSA-N
XLogP3.53
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 53.53
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)-3,4-difluorobenzamide
CID 106386485
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192
N-(4-azidobutyl)-3,4-dihydroxybenzamide
CID 106386706
N-(2-azidoethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55040920
N-(4-azidobutyl)-3-fluorobenzamide
CID 106386699
N-hex-5-ynyl-4-(trifluoromethyl)benzamide
CID 103758068
N-(4-azidobutyl)-3-fluoro-5-methylbenzamide
CID 106386517
N-(2-azidoethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909276
N-(2-azidoethyl)-4-iodobenzamide
CID 61342879
N-[6-(2-hydroxyethylamino)-6-oxohexyl]-4-(trifluoromethyl)benzamide
CID 151632783
N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 108537709
N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide
CID 108924365

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-azidobutyl)-4-(trifluoromethyl)benzamide (CID 106386467) is N-(4-azidobutyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-azidobutyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-azidobutyl)-4-(trifluoromethyl)benzamide is [N-]=[N+]=NCCCCNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(4-azidobutyl)-4-(trifluoromethyl)benzamide?
The InChIKey is BFMDAANBOCBFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c13-12(14,15)10-5-3-9(4-6-10)11(20)17-7-1-2-8-18-19-16/h3-6H,1-2,7-8H2,(H,17,20).
What are the key properties of N-(4-azidobutyl)-4-(trifluoromethyl)benzamide?
N-(4-azidobutyl)-4-(trifluoromethyl)benzamide has a molecular weight of 286.26 g/mol, XLogP of 3.53, 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-(trifluoromethyl)benzamide is sourced from PubChem (CID 106386467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).