2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

C11H16F3N3OS2 — CID 103344555

IUPAC2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCC1SCC(c2noc(C(C)(N)C(F)(F)F)n2)SC1C
InChIInChI=1S/C11H16F3N3OS2/c1-5-6(2)20-7(4-19-5)8-16-9(18-17-8)10(3,15)11(12,13)14/h5-7H,4,15H2,1-3H3
InChIKeyVEUPCRNVMTXNMX-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.10
Rot. Bonds2

About 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (PubChem CID 103344555) has the molecular formula C11H16F3N3OS2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
PubChem CID103344555
Molecular FormulaC11H16F3N3OS2
Molecular Weight327.40 g/mol
Exact Mass327.07
IUPAC Name2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCC1SCC(c2noc(C(C)(N)C(F)(F)F)n2)SC1C
InChIInChI=1S/C11H16F3N3OS2/c1-5-6(2)20-7(4-19-5)8-16-9(18-17-8)10(3,15)11(12,13)14/h5-7H,4,15H2,1-3H3
InChIKeyVEUPCRNVMTXNMX-UHFFFAOYSA-N
XLogP3.10
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (CID 103344555) is 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is CC1SCC(c2noc(C(C)(N)C(F)(F)F)n2)SC1C.
What is the InChIKey of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is VEUPCRNVMTXNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3OS2/c1-5-6(2)20-7(4-19-5)8-16-9(18-17-8)10(3,15)11(12,13)14/h5-7H,4,15H2,1-3H3.
What are the key properties of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 327.40 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 103344555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).