2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C10H16F3N3OS — CID 79258515

IUPAC2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCC(C)CSCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3OS/c1-7(2)4-18-5-8-15-9(17-16-8)3-14-6-10(11,12)13/h7,14H,3-6H2,1-2H3
InChIKeyJNVXEMGHMKYRND-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.61
Rot. Bonds7

About 2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 79258515) has the molecular formula C10H16F3N3OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID79258515
Molecular FormulaC10H16F3N3OS
Molecular Weight283.32 g/mol
Exact Mass283.10
IUPAC Name2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCC(C)CSCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3OS/c1-7(2)4-18-5-8-15-9(17-16-8)3-14-6-10(11,12)13/h7,14H,3-6H2,1-2H3
InChIKeyJNVXEMGHMKYRND-UHFFFAOYSA-N
XLogP2.61
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 79258515) is 2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CC(C)CSCc1noc(CNCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is JNVXEMGHMKYRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3OS/c1-7(2)4-18-5-8-15-9(17-16-8)3-14-6-10(11,12)13/h7,14H,3-6H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 283.32 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 79258515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).