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

C11H9F3N2O3 — CID 136904172

IUPAC4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(-c2nc(CCC(F)(F)F)no2)c(O)c1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)4-3-9-15-10(19-16-9)7-2-1-6(17)5-8(7)18/h1-2,5,17-18H,3-4H2
InChIKeySGOCXLAZBZBQKE-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.64
Rot. Bonds3

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

4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (PubChem CID 136904172) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
PubChem CID136904172
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(-c2nc(CCC(F)(F)F)no2)c(O)c1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)4-3-9-15-10(19-16-9)7-2-1-6(17)5-8(7)18/h1-2,5,17-18H,3-4H2
InChIKeySGOCXLAZBZBQKE-UHFFFAOYSA-N
XLogP2.64
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137011417
2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82830187
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904336
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904121
4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136903992
4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79955016
4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411882
2-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-5-methylphenol
CID 136712503
[4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methanol
CID 138006249
3-fluoro-4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827628
2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954732
2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954570

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (CID 136904172) is 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is Oc1ccc(-c2nc(CCC(F)(F)F)no2)c(O)c1.
What is the InChIKey of 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The InChIKey is SGOCXLAZBZBQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c12-11(13,14)4-3-9-15-10(19-16-9)7-2-1-6(17)5-8(7)18/h1-2,5,17-18H,3-4H2.
What are the key properties of 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol has a molecular weight of 274.20 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 136904172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).