N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine

C10H16F3N3OS — CID 79258432

IUPACN-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCC(C)(C)SCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3OS/c1-9(2,3)18-5-7-15-8(17-16-7)4-14-6-10(11,12)13/h14H,4-6H2,1-3H3
InChIKeyRJQUEFUJIJDAMQ-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.75
Rot. Bonds5

About N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine

N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 79258432) has the molecular formula C10H16F3N3OS and a molecular weight of 283.32 g/mol. Its IUPAC name is N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID79258432
Molecular FormulaC10H16F3N3OS
Molecular Weight283.32 g/mol
Exact Mass283.10
IUPAC NameN-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCC(C)(C)SCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3OS/c1-9(2,3)18-5-7-15-8(17-16-7)4-14-6-10(11,12)13/h14H,4-6H2,1-3H3
InChIKeyRJQUEFUJIJDAMQ-UHFFFAOYSA-N
XLogP2.75
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine (CID 79258432) is N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is CC(C)(C)SCc1noc(CNCC(F)(F)F)n1.
What is the InChIKey of N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is RJQUEFUJIJDAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3OS/c1-9(2,3)18-5-7-15-8(17-16-7)4-14-6-10(11,12)13/h14H,4-6H2,1-3H3.
What are the key properties of N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 283.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 79258432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).