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

C11H10F3N3O — CID 79756384

IUPACN-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2ccc(F)c(F)c2F)o1
InChIInChI=1S/C11H10F3N3O/c1-2-15-5-8-16-17-11(18-8)6-3-4-7(12)10(14)9(6)13/h3-4,15H,2,5H2,1H3
InChIKeyAAAZCOARVBCXNU-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.26
Rot. Bonds4

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

N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 79756384) has the molecular formula C11H10F3N3O and a molecular weight of 257.21 g/mol. Its IUPAC name is N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID79756384
Molecular FormulaC11H10F3N3O
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC NameN-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2ccc(F)c(F)c2F)o1
InChIInChI=1S/C11H10F3N3O/c1-2-15-5-8-16-17-11(18-8)6-3-4-7(12)10(14)9(6)13/h3-4,15H,2,5H2,1H3
InChIKeyAAAZCOARVBCXNU-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 79756384) is N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(-c2ccc(F)c(F)c2F)o1.
What is the InChIKey of N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is AAAZCOARVBCXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-2-15-5-8-16-17-11(18-8)6-3-4-7(12)10(14)9(6)13/h3-4,15H,2,5H2,1H3.
What are the key properties of N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 257.21 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 79756384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).