1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C17H22F3N3O — CID 120859268

IUPAC1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(C34CC5CC(C3)CC(C(F)(F)F)(C5)C4)n2)CCC1
InChIInChI=1S/C17H22F3N3O/c18-17(19,20)15-7-10-4-11(8-15)6-14(5-10,9-15)13-22-12(23-24-13)16(21)2-1-3-16/h10-11H,1-9,21H2
InChIKeyXDPCQHUWRHPTEF-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.81
Rot. Bonds2

About 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120859268) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120859268
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(C34CC5CC(C3)CC(C(F)(F)F)(C5)C4)n2)CCC1
InChIInChI=1S/C17H22F3N3O/c18-17(19,20)15-7-10-4-11(8-15)6-14(5-10,9-15)13-22-12(23-24-13)16(21)2-1-3-16/h10-11H,1-9,21H2
InChIKeyXDPCQHUWRHPTEF-UHFFFAOYSA-N
XLogP3.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860181
1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 91641536
1-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 106828746
1-[5-(1-propylcyclopropyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860019
1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859662
1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863268
1-[5-[1-(2-methylpropyl)cyclobutyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120855618
1-[5-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859036
1-[5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 104632814
1-[5-[1-(4-bromophenyl)cyclobutyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862063
1-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81162273
1-fluoro-3-(trifluoromethyl)adamantane
CID 13401036

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120859268) is 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is NC1(c2noc(C34CC5CC(C3)CC(C(F)(F)F)(C5)C4)n2)CCC1.
What is the InChIKey of 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is XDPCQHUWRHPTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O/c18-17(19,20)15-7-10-4-11(8-15)6-14(5-10,9-15)13-22-12(23-24-13)16(21)2-1-3-16/h10-11H,1-9,21H2.
What are the key properties of 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 341.38 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(trifluoromethyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120859268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).