tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate

C15H22F3N3O3 — CID 71172938

IUPACtert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(c2nc(C(F)(F)F)no2)CC1
InChIInChI=1S/C15H22F3N3O3/c1-14(2,3)23-13(22)19-8-9-4-6-10(7-5-9)11-20-12(21-24-11)15(16,17)18/h9-10H,4-8H2,1-3H3,(H,19,22)
InChIKeyIDQXNHHICUYNNS-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate (PubChem CID 71172938) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate
PubChem CID71172938
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Nametert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(c2nc(C(F)(F)F)no2)CC1
InChIInChI=1S/C15H22F3N3O3/c1-14(2,3)23-13(22)19-8-9-4-6-10(7-5-9)11-20-12(21-24-11)15(16,17)18/h9-10H,4-8H2,1-3H3,(H,19,22)
InChIKeyIDQXNHHICUYNNS-UHFFFAOYSA-N
XLogP3.89
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate (CID 71172938) is tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(c2nc(C(F)(F)F)no2)CC1.
What is the InChIKey of tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate?
The InChIKey is IDQXNHHICUYNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3/c1-14(2,3)23-13(22)19-8-9-4-6-10(7-5-9)11-20-12(21-24-11)15(16,17)18/h9-10H,4-8H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate has a molecular weight of 349.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 71172938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).