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

C12H14F3N5O2 — CID 155632108

IUPACtert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cnc(N=[N+]=[N-])c(C(F)(F)F)c1
InChIInChI=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
InChIKeyULDUAYRECLWQCT-UHFFFAOYSA-N
MW317.27 g/mol
LogP4.41
Rot. Bonds2

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 Nametert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
PubChem CID155632108
Molecular FormulaC12H14F3N5O2
Molecular Weight317.27 g/mol
Exact Mass317.11
IUPAC Nametert-butyl N-[6-azido-5-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cnc(N=[N+]=[N-])c(C(F)(F)F)c1
InChIInChI=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
InChIKeyULDUAYRECLWQCT-UHFFFAOYSA-N
XLogP4.41
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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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).