4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol

C13H14F3N3O2 — CID 136968003

IUPAC4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
SMILESCCNCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1
InChIInChI=1S/C13H14F3N3O2/c1-2-17-6-5-11-18-12(19-21-11)8-3-4-10(20)9(7-8)13(14,15)16/h3-4,7,17,20H,2,5-6H2,1H3
InChIKeyOVDYAVPGBSJXNO-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.61
Rot. Bonds5

About 4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol

4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol (PubChem CID 136968003) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
PubChem CID136968003
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
SMILESCCNCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1
InChIInChI=1S/C13H14F3N3O2/c1-2-17-6-5-11-18-12(19-21-11)8-3-4-10(20)9(7-8)13(14,15)16/h3-4,7,17,20H,2,5-6H2,1H3
InChIKeyOVDYAVPGBSJXNO-UHFFFAOYSA-N
XLogP2.61
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136967992
4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136967993
4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136755757
4-[5-[2-(cyclopropylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810030
N-ethyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788840
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 6460247
4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol
CID 136967991
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(ethylamino)ethyl]propanamide
CID 119505234
N-[2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 115565619
tert-butyl N-[[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]carbamate
CID 137253913
4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136938573
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol (CID 136968003) is 4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol is CCNCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1.
What is the InChIKey of 4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
The InChIKey is OVDYAVPGBSJXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-2-17-6-5-11-18-12(19-21-11)8-3-4-10(20)9(7-8)13(14,15)16/h3-4,7,17,20H,2,5-6H2,1H3.
What are the key properties of 4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol has a molecular weight of 301.27 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 136968003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).