2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol

C21H12F4N2O3 — CID 136961491

IUPAC2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F
InChIInChI=1S/C21H12F4N2O3/c22-17-11-13(3-10-18(17)28)20-26-19(27-30-20)12-1-6-15(7-2-12)29-16-8-4-14(5-9-16)21(23,24)25/h1-11,28H
InChIKeySDIZWFOKVCORMS-UHFFFAOYSA-N
MW416.33 g/mol
LogP6.06
Rot. Bonds4

About 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol

2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136961491) has the molecular formula C21H12F4N2O3 and a molecular weight of 416.33 g/mol. Its IUPAC name is 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136961491
Molecular FormulaC21H12F4N2O3
Molecular Weight416.33 g/mol
Exact Mass416.08
IUPAC Name2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F
InChIInChI=1S/C21H12F4N2O3/c22-17-11-13(3-10-18(17)28)20-26-19(27-30-20)12-1-6-15(7-2-12)29-16-8-4-14(5-9-16)21(23,24)25/h1-11,28H
InChIKeySDIZWFOKVCORMS-UHFFFAOYSA-N
XLogP6.06
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.33
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 25254807
5-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1362600
4-[5-(4-amino-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810165
6-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione
CID 138605885
2-fluoro-4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136871097
N-[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 118730579
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904405
5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2742628
5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5298146
4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 135924137
4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 163773517

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol (CID 136961491) is 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol is Oc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is SDIZWFOKVCORMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2O3/c22-17-11-13(3-10-18(17)28)20-26-19(27-30-20)12-1-6-15(7-2-12)29-16-8-4-14(5-9-16)21(23,24)25/h1-11,28H.
What are the key properties of 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol?
2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 416.33 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136961491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).