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

C8H12F3N3O3S — CID 61392953

IUPAC3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCS(=O)(=O)CCC(N)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H12F3N3O3S/c1-18(15,16)3-2-5(12)7-13-6(14-17-7)4-8(9,10)11/h5H,2-4,12H2,1H3
InChIKeyHBARHPGAIILHOX-UHFFFAOYSA-N
MW287.26 g/mol
LogP0.61
Rot. Bonds5

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

3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 61392953) has the molecular formula C8H12F3N3O3S and a molecular weight of 287.26 g/mol. Its IUPAC name is 3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID61392953
Molecular FormulaC8H12F3N3O3S
Molecular Weight287.26 g/mol
Exact Mass287.06
IUPAC Name3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCS(=O)(=O)CCC(N)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H12F3N3O3S/c1-18(15,16)3-2-5(12)7-13-6(14-17-7)4-8(9,10)11/h5H,2-4,12H2,1H3
InChIKeyHBARHPGAIILHOX-UHFFFAOYSA-N
XLogP0.61
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 61392953) is 3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CS(=O)(=O)CCC(N)c1nc(CC(F)(F)F)no1.
What is the InChIKey of 3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is HBARHPGAIILHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O3S/c1-18(15,16)3-2-5(12)7-13-6(14-17-7)4-8(9,10)11/h5H,2-4,12H2,1H3.
What are the key properties of 3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 287.26 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 61392953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).