N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine

C11H10F3N3O — CID 79755402

IUPACN-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCNCCc1noc(-c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C11H10F3N3O/c1-15-5-4-8-16-11(18-17-8)6-2-3-7(12)10(14)9(6)13/h2-3,15H,4-5H2,1H3
InChIKeyXMBYKIPCASDXDZ-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.92
Rot. Bonds4

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

N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 79755402) has the molecular formula C11H10F3N3O and a molecular weight of 257.21 g/mol. Its IUPAC name is N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID79755402
Molecular FormulaC11H10F3N3O
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC NameN-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCNCCc1noc(-c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C11H10F3N3O/c1-15-5-4-8-16-11(18-17-8)6-2-3-7(12)10(14)9(6)13/h2-3,15H,4-5H2,1H3
InChIKeyXMBYKIPCASDXDZ-UHFFFAOYSA-N
XLogP1.92
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine (CID 79755402) is N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine is CNCCc1noc(-c2ccc(F)c(F)c2F)n1.
What is the InChIKey of N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is XMBYKIPCASDXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-15-5-4-8-16-11(18-17-8)6-2-3-7(12)10(14)9(6)13/h2-3,15H,4-5H2,1H3.
What are the key properties of N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 257.21 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 79755402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).