2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine

C12H12F3N3O2 — CID 106395789

IUPAC2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine
SMILESFC(F)(F)Oc1ccccc1CNCCc1ncon1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)20-10-4-2-1-3-9(10)7-16-6-5-11-17-8-19-18-11/h1-4,8,16H,5-7H2
InChIKeyYLROAFDKYBYJIE-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.30
Rot. Bonds6

About 2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine

2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine (PubChem CID 106395789) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine
PubChem CID106395789
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine
SMILESFC(F)(F)Oc1ccccc1CNCCc1ncon1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)20-10-4-2-1-3-9(10)7-16-6-5-11-17-8-19-18-11/h1-4,8,16H,5-7H2
InChIKeyYLROAFDKYBYJIE-UHFFFAOYSA-N
XLogP2.30
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.30
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

2-(1,2,4-oxadiazol-3-yl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 106396039
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
N-benzyl-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396500
2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid
CID 106402027
N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183458
N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396479
N',N'-dimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 16775609
1-(2-ethoxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106392785
4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 115639279
N-[[2-(trifluoromethoxy)phenyl]methyl]octan-1-amine
CID 115566606
6-[[2-(trifluoromethoxy)phenyl]methylamino]hexan-1-ol
CID 103924217
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 106395308

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine (CID 106395789) is 2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine is FC(F)(F)Oc1ccccc1CNCCc1ncon1.
What is the InChIKey of 2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine?
The InChIKey is YLROAFDKYBYJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c13-12(14,15)20-10-4-2-1-3-9(10)7-16-6-5-11-17-8-19-18-11/h1-4,8,16H,5-7H2.
What are the key properties of 2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine?
2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine has a molecular weight of 287.24 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 106395789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).