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

C8H12F3N3O2 — CID 103145886

IUPACN-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCNCc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C8H12F3N3O2/c1-12-4-7-13-6(14-16-7)2-3-15-5-8(9,10)11/h12H,2-5H2,1H3
InChIKeyAIVQTQXJMMVYEF-UHFFFAOYSA-N
MW239.20 g/mol
LogP0.91
Rot. Bonds6

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

N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 103145886) has the molecular formula C8H12F3N3O2 and a molecular weight of 239.20 g/mol. Its IUPAC name is N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID103145886
Molecular FormulaC8H12F3N3O2
Molecular Weight239.20 g/mol
Exact Mass239.09
IUPAC NameN-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCNCc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C8H12F3N3O2/c1-12-4-7-13-6(14-16-7)2-3-15-5-8(9,10)11/h12H,2-5H2,1H3
InChIKeyAIVQTQXJMMVYEF-UHFFFAOYSA-N
XLogP0.91
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103145917
N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103145890
2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 103145894
1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;2,2,2-trifluoroacetic acid
CID 75530723
3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103145958
3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 103150964
1-cyclopropyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 103150962
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 104880637
2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 103146461
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 103472697
N-methyl-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 56760730
2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103146017

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 103145886) is N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine is CNCc1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is AIVQTQXJMMVYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2/c1-12-4-7-13-6(14-16-7)2-3-15-5-8(9,10)11/h12H,2-5H2,1H3.
What are the key properties of N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine?
N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 239.20 g/mol, XLogP of 0.91, 6 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-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 103145886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).