5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol

C12H11F3N2O4 — CID 107707056

IUPAC5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2nc(CCOCC(F)(F)F)no2)c1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)6-20-2-1-10-16-11(21-17-10)7-3-8(18)5-9(19)4-7/h3-5,18-19H,1-2,6H2
InChIKeyMPJHLUAWDKREIX-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.27
Rot. Bonds5

About 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol

5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (PubChem CID 107707056) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
PubChem CID107707056
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2nc(CCOCC(F)(F)F)no2)c1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)6-20-2-1-10-16-11(21-17-10)7-3-8(18)5-9(19)4-7/h3-5,18-19H,1-2,6H2
InChIKeyMPJHLUAWDKREIX-UHFFFAOYSA-N
XLogP2.27
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107707049
3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146120
5-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706952
2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol
CID 103151094
5-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 106815773
4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146034
2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872390
2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103146017
N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 103145886
4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136908077
3,3-dimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 103150964
2-chloro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136780931

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The IUPAC name of 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (CID 107707056) is 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is Oc1cc(O)cc(-c2nc(CCOCC(F)(F)F)no2)c1.
What is the InChIKey of 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The InChIKey is MPJHLUAWDKREIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-12(14,15)6-20-2-1-10-16-11(21-17-10)7-3-8(18)5-9(19)4-7/h3-5,18-19H,1-2,6H2.
What are the key properties of 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol has a molecular weight of 304.22 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 107707056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).