N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine

C7H10F3N3O2 — CID 104880615

IUPACN-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCNCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C7H10F3N3O2/c1-11-2-6-12-5(13-15-6)3-14-4-7(8,9)10/h11H,2-4H2,1H3
InChIKeyJPRAPXHXJKXNJV-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.87
Rot. Bonds5

About N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine

N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 104880615) has the molecular formula C7H10F3N3O2 and a molecular weight of 225.17 g/mol. Its IUPAC name is N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID104880615
Molecular FormulaC7H10F3N3O2
Molecular Weight225.17 g/mol
Exact Mass225.07
IUPAC NameN-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCNCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C7H10F3N3O2/c1-11-2-6-12-5(13-15-6)3-14-4-7(8,9)10/h11H,2-4H2,1H3
InChIKeyJPRAPXHXJKXNJV-UHFFFAOYSA-N
XLogP0.87
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 104880615) is N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine is CNCc1nc(COCC(F)(F)F)no1.
What is the InChIKey of N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is JPRAPXHXJKXNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O2/c1-11-2-6-12-5(13-15-6)3-14-4-7(8,9)10/h11H,2-4H2,1H3.
What are the key properties of N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine?
N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 225.17 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 104880615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).