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

C15H16F3N3O3 — CID 126507716

IUPACtert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C15H16F3N3O3/c1-14(2,3)24-13(22)19-8-9-4-6-10(7-5-9)11-20-21-12(23-11)15(16,17)18/h4-7H,8H2,1-3H3,(H,19,22)
InChIKeyDBBXWHGSHPTKOB-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.78
Rot. Bonds3

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

tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate (PubChem CID 126507716) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate
PubChem CID126507716
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Nametert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C15H16F3N3O3/c1-14(2,3)24-13(22)19-8-9-4-6-10(7-5-9)11-20-21-12(23-11)15(16,17)18/h4-7H,8H2,1-3H3,(H,19,22)
InChIKeyDBBXWHGSHPTKOB-UHFFFAOYSA-N
XLogP3.78
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
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tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
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2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate (CID 126507716) is tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2nnc(C(F)(F)F)o2)cc1.
What is the InChIKey of tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate?
The InChIKey is DBBXWHGSHPTKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-14(2,3)24-13(22)19-8-9-4-6-10(7-5-9)11-20-21-12(23-11)15(16,17)18/h4-7H,8H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate has a molecular weight of 343.31 g/mol, XLogP of 3.78, 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-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126507716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).