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

C12H12F3N3O2 — CID 136967992

IUPAC4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
SMILESCNCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1
InChIInChI=1S/C12H12F3N3O2/c1-16-5-4-10-17-11(18-20-10)7-2-3-9(19)8(6-7)12(13,14)15/h2-3,6,16,19H,4-5H2,1H3
InChIKeyXBYJGFQNALHUOE-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.22
Rot. Bonds4

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

4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol (PubChem CID 136967992) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
PubChem CID136967992
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
SMILESCNCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1
InChIInChI=1S/C12H12F3N3O2/c1-16-5-4-10-17-11(18-20-10)7-2-3-9(19)8(6-7)12(13,14)15/h2-3,6,16,19H,4-5H2,1H3
InChIKeyXBYJGFQNALHUOE-UHFFFAOYSA-N
XLogP2.22
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136968003
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468
4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136967993
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43658638
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-methyl-2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 115078988
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 104880887
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(methylamino)propanamide
CID 119787997
4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol
CID 136967991
N-methyl-2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65196540
tert-butyl N-[[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]carbamate
CID 137253913

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol (CID 136967992) is 4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol is CNCCc1nc(-c2ccc(O)c(C(F)(F)F)c2)no1.
What is the InChIKey of 4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
The InChIKey is XBYJGFQNALHUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-16-5-4-10-17-11(18-20-10)7-2-3-9(19)8(6-7)12(13,14)15/h2-3,6,16,19H,4-5H2,1H3.
What are the key properties of 4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol has a molecular weight of 287.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 136967992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).