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

C14H8F2N2O3 — CID 136904405

IUPAC4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nc(-c3ccc(F)c(F)c3)no2)cc1O
InChIInChI=1S/C14H8F2N2O3/c15-9-3-1-7(5-10(9)16)13-17-14(21-18-13)8-2-4-11(19)12(20)6-8/h1-6,19-20H
InChIKeyVPPWEXGCMTXFRD-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.09
Rot. Bonds2

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

4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136904405) has the molecular formula C14H8F2N2O3 and a molecular weight of 290.23 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136904405
Molecular FormulaC14H8F2N2O3
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Name4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nc(-c3ccc(F)c(F)c3)no2)cc1O
InChIInChI=1S/C14H8F2N2O3/c15-9-3-1-7(5-10(9)16)13-17-14(21-18-13)8-2-4-11(19)12(20)6-8/h1-6,19-20H
InChIKeyVPPWEXGCMTXFRD-UHFFFAOYSA-N
XLogP3.09
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-amino-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810165
2-fluoro-4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136871097
2-amino-4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872210
5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 63259948
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82802431
4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904488
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813381
2-amino-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 60836256
5-(3,4-difluorophenyl)-3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazole
CID 99033707
2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136961491
2-chloro-4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136888720
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-chlorophenol
CID 136920369

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136904405) is 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is Oc1ccc(-c2nc(-c3ccc(F)c(F)c3)no2)cc1O.
What is the InChIKey of 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is VPPWEXGCMTXFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O3/c15-9-3-1-7(5-10(9)16)13-17-14(21-18-13)8-2-4-11(19)12(20)6-8/h1-6,19-20H.
What are the key properties of 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 290.23 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136904405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).