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

C11H10F3N3O — CID 55209709

IUPACN-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C11H10F3N3O/c1-2-15-5-9-16-11(17-18-9)6-3-7(12)10(14)8(13)4-6/h3-4,15H,2,5H2,1H3
InChIKeyJIMHRAJSIQBZQA-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.26
Rot. Bonds4

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

N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 55209709) has the molecular formula C11H10F3N3O and a molecular weight of 257.21 g/mol. Its IUPAC name is N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID55209709
Molecular FormulaC11H10F3N3O
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC NameN-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C11H10F3N3O/c1-2-15-5-9-16-11(17-18-9)6-3-7(12)10(14)8(13)4-6/h3-4,15H,2,5H2,1H3
InChIKeyJIMHRAJSIQBZQA-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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Related Compounds

N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350714
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 6460247
3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344890
N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 106847348
N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 99631138
4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349523
N-ethyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62818520
3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 99630840
N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79756258
1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344981
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63094288
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463409

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 55209709) is N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCNCc1nc(-c2cc(F)c(F)c(F)c2)no1.
What is the InChIKey of N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is JIMHRAJSIQBZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-2-15-5-9-16-11(17-18-9)6-3-7(12)10(14)8(13)4-6/h3-4,15H,2,5H2,1H3.
What are the key properties of N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-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-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 55209709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).