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

C13H12F3N3O — CID 64667686

IUPAC1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCC(N)(c1nc(-c2cc(F)c(F)c(F)c2)no1)C1CC1
InChIInChI=1S/C13H12F3N3O/c1-13(17,7-2-3-7)12-18-11(19-20-12)6-4-8(14)10(16)9(15)5-6/h4-5,7H,2-3,17H2,1H3
InChIKeyGCFJGHZOHBRXIW-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.74
Rot. Bonds3

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

1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 64667686) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID64667686
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCC(N)(c1nc(-c2cc(F)c(F)c(F)c2)no1)C1CC1
InChIInChI=1S/C13H12F3N3O/c1-13(17,7-2-3-7)12-18-11(19-20-12)6-4-8(14)10(16)9(15)5-6/h4-5,7H,2-3,17H2,1H3
InChIKeyGCFJGHZOHBRXIW-UHFFFAOYSA-N
XLogP2.74
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.74
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 1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 64667686) is 1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine is CC(N)(c1nc(-c2cc(F)c(F)c(F)c2)no1)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is GCFJGHZOHBRXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-13(17,7-2-3-7)12-18-11(19-20-12)6-4-8(14)10(16)9(15)5-6/h4-5,7H,2-3,17H2,1H3.
What are the key properties of 1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 283.25 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 64667686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).