2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C17H14BrFN2O2 — CID 78812108

IUPAC2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C(C)Oc3ccc(F)cc3Br)o2)cc1
InChIInChI=1S/C17H14BrFN2O2/c1-10-3-5-12(6-4-10)17-21-20-16(23-17)11(2)22-15-8-7-13(19)9-14(15)18/h3-9,11H,1-2H3
InChIKeyPMHLRLTUBZUCBT-UHFFFAOYSA-N
MW377.21 g/mol
LogP5.09
Rot. Bonds4

About 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 78812108) has the molecular formula C17H14BrFN2O2 and a molecular weight of 377.21 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID78812108
Molecular FormulaC17H14BrFN2O2
Molecular Weight377.21 g/mol
Exact Mass376.02
IUPAC Name2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C(C)Oc3ccc(F)cc3Br)o2)cc1
InChIInChI=1S/C17H14BrFN2O2/c1-10-3-5-12(6-4-10)17-21-20-16(23-17)11(2)22-15-8-7-13(19)9-14(15)18/h3-9,11H,1-2H3
InChIKeyPMHLRLTUBZUCBT-UHFFFAOYSA-N
XLogP5.09
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.21
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 24670728
2-(4-fluorophenyl)-5-(1-naphthalen-2-yloxyethyl)-1,3,4-oxadiazole
CID 43913145
2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole
CID 9415745
2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7533782
2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 8642986
2-[(1R)-1-(2-bromo-4-chlorophenoxy)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 7706077
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416196
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 55392327
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8603212
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 30765323
2-[(1S)-1-(2,5-dichlorophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7997692

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 78812108) is 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(C(C)Oc3ccc(F)cc3Br)o2)cc1.
What is the InChIKey of 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is PMHLRLTUBZUCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O2/c1-10-3-5-12(6-4-10)17-21-20-16(23-17)11(2)22-15-8-7-13(19)9-14(15)18/h3-9,11H,1-2H3.
What are the key properties of 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 377.21 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 78812108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).