N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine

C13H15F3N4O2 — CID 120865933

IUPACN-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCNC(C)Cc1noc(-c2ncccc2OCC(F)(F)F)n1
InChIInChI=1S/C13H15F3N4O2/c1-8(17-2)6-10-19-12(22-20-10)11-9(4-3-5-18-11)21-7-13(14,15)16/h3-5,8,17H,6-7H2,1-2H3
InChIKeyCSBCGQIAUBWGNH-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.22
Rot. Bonds6

About N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine

N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 120865933) has the molecular formula C13H15F3N4O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound NameN-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID120865933
Molecular FormulaC13H15F3N4O2
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC NameN-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCNC(C)Cc1noc(-c2ncccc2OCC(F)(F)F)n1
InChIInChI=1S/C13H15F3N4O2/c1-8(17-2)6-10-19-12(22-20-10)11-9(4-3-5-18-11)21-7-13(14,15)16/h3-5,8,17H,6-7H2,1-2H3
InChIKeyCSBCGQIAUBWGNH-UHFFFAOYSA-N
XLogP2.22
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 120865933) is N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is CNC(C)Cc1noc(-c2ncccc2OCC(F)(F)F)n1.
What is the InChIKey of N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is CSBCGQIAUBWGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2/c1-8(17-2)6-10-19-12(22-20-10)11-9(4-3-5-18-11)21-7-13(14,15)16/h3-5,8,17H,6-7H2,1-2H3.
What are the key properties of N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine?
N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 316.28 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 120865933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).