2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline

C13H14F3N3O2 — CID 79530432

IUPAC2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
SMILESCCOC(C)c1noc(-c2ccc(C(F)(F)F)cc2N)n1
InChIInChI=1S/C13H14F3N3O2/c1-3-20-7(2)11-18-12(21-19-11)9-5-4-8(6-10(9)17)13(14,15)16/h4-7H,3,17H2,1-2H3
InChIKeyPEJWHCDXQMPEEQ-UHFFFAOYSA-N
MW301.27 g/mol
LogP3.44
Rot. Bonds4

About 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline

2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline (PubChem CID 79530432) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
PubChem CID79530432
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
SMILESCCOC(C)c1noc(-c2ccc(C(F)(F)F)cc2N)n1
InChIInChI=1S/C13H14F3N3O2/c1-3-20-7(2)11-18-12(21-19-11)9-5-4-8(6-10(9)17)13(14,15)16/h4-7H,3,17H2,1-2H3
InChIKeyPEJWHCDXQMPEEQ-UHFFFAOYSA-N
XLogP3.44
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline (CID 79530432) is 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline is CCOC(C)c1noc(-c2ccc(C(F)(F)F)cc2N)n1.
What is the InChIKey of 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline?
The InChIKey is PEJWHCDXQMPEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-3-20-7(2)11-18-12(21-19-11)9-5-4-8(6-10(9)17)13(14,15)16/h4-7H,3,17H2,1-2H3.
What are the key properties of 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline?
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline has a molecular weight of 301.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 79530432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).