5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole

C13H21F3N4O — CID 75451947

IUPAC5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(N2CCCN(CC(F)(F)F)CC2)no1
InChIInChI=1S/C13H21F3N4O/c1-12(2,3)10-17-11(18-21-10)20-6-4-5-19(7-8-20)9-13(14,15)16/h4-9H2,1-3H3
InChIKeyUDQAGXBQQLRMIC-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.44
Rot. Bonds2

About 5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole

5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole (PubChem CID 75451947) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole
PubChem CID75451947
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(N2CCCN(CC(F)(F)F)CC2)no1
InChIInChI=1S/C13H21F3N4O/c1-12(2,3)10-17-11(18-21-10)20-6-4-5-19(7-8-20)9-13(14,15)16/h4-9H2,1-3H3
InChIKeyUDQAGXBQQLRMIC-UHFFFAOYSA-N
XLogP2.44
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole (CID 75451947) is 5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole is CC(C)(C)c1nc(N2CCCN(CC(F)(F)F)CC2)no1.
What is the InChIKey of 5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole?
The InChIKey is UDQAGXBQQLRMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-12(2,3)10-17-11(18-21-10)20-6-4-5-19(7-8-20)9-13(14,15)16/h4-9H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole?
5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole has a molecular weight of 306.33 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 75451947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).