Tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate

C₁₂H₁₄F₃N₅O₂ — CID 155632108

About Tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate

Tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate (PubChem CID 155632108) has the molecular formula C₁₂H₁₄F₃N₅O₂ and a molecular weight of 317.27 g/mol. Its IUPAC name is tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
• PubChem CID: 155632108
• Molecular Formula: C₁₂H₁₄F₃N₅O₂
• Molecular Weight: 317.27 g/mol
• Exact Mass: 317.11
• IUPAC Name: tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cnc(N=[N+]=[N-])c(C(F)(F)F)c1
• InChI: InChI=1S/C12H14F3N5O2/c1-11(2,3)22-10(21)20(4)7-5-8(12(13,14)15)9(17-6-7)18-19-16/h5-6H,1-4H3
• InChIKey: ULDUAYRECLWQCT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 91.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.27
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?

The IUPAC name of Tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate (CID 155632108) is tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate.

What is the SMILES notation for Tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?

The canonical SMILES for Tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cnc(N=[N+]=[N-])c(C(F)(F)F)c1.

What is the InChIKey of Tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?

The InChIKey is ULDUAYRECLWQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2/c1-11(2,3)22-10(21)20(4)7-5-8(12(13,14)15)9(17-6-7)18-19-16/h5-6H,1-4H3.

What are the key properties of Tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?

Tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate has a molecular weight of 317.27 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 155632108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155632108 — identifiers, structure, computed properties (public domain)

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