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

C8H12F3N3O — CID 61393007

IUPAC2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(C)C(N)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H12F3N3O/c1-4(2)6(12)7-13-5(14-15-7)3-8(9,10)11/h4,6H,3,12H2,1-2H3
InChIKeyMLYYRJJDACXWTJ-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.83
Rot. Bonds3

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

2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 61393007) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID61393007
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(C)C(N)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H12F3N3O/c1-4(2)6(12)7-13-5(14-15-7)3-8(9,10)11/h4,6H,3,12H2,1-2H3
InChIKeyMLYYRJJDACXWTJ-UHFFFAOYSA-N
XLogP1.83
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 61393007) is 2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CC(C)C(N)c1nc(CC(F)(F)F)no1.
What is the InChIKey of 2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is MLYYRJJDACXWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-4(2)6(12)7-13-5(14-15-7)3-8(9,10)11/h4,6H,3,12H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 223.20 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 61393007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).