tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate

C16H18F3N3O4 — CID 170553351

About tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate

tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate (PubChem CID 170553351) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
• PubChem CID: 170553351
• Molecular Formula: C16H18F3N3O4
• Molecular Weight: 373.33 g/mol
• Exact Mass: 373.12
• IUPAC Name: tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCc1nc(-c2ccccc2OC(F)(F)F)no1
• InChI: InChI=1S/C16H18F3N3O4/c1-15(2,3)25-14(23)20-9-8-12-21-13(22-26-12)10-6-4-5-7-11(10)24-16(17,18)19/h4-7H,8-9H2,1-3H3,(H,20,23)
• InChIKey: JHPQAQRZWKJURY-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.33
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate (CID 170553351) is tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc(-c2ccccc2OC(F)(F)F)no1.

What is the InChIKey of tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate?

The InChIKey is JHPQAQRZWKJURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c1-15(2,3)25-14(23)20-9-8-12-21-13(22-26-12)10-6-4-5-7-11(10)24-16(17,18)19/h4-7H,8-9H2,1-3H3,(H,20,23).

What are the key properties of tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate?

tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate has a molecular weight of 373.33 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 170553351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).