2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C16H9Br2F3N2O — CID 58961736

IUPAC2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(-c3cc(Br)cc(Br)c3)o2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9Br2F3N2O/c1-8-2-9(4-11(3-8)16(19,20)21)14-22-23-15(24-14)10-5-12(17)7-13(18)6-10/h2-7H,1H3
InChIKeyFHWHSSVXWIBLBV-UHFFFAOYSA-N
MW462.06 g/mol
LogP6.26
Rot. Bonds2

About 2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 58961736) has the molecular formula C16H9Br2F3N2O and a molecular weight of 462.06 g/mol. Its IUPAC name is 2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID58961736
Molecular FormulaC16H9Br2F3N2O
Molecular Weight462.06 g/mol
Exact Mass459.90
IUPAC Name2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(-c3cc(Br)cc(Br)c3)o2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9Br2F3N2O/c1-8-2-9(4-11(3-8)16(19,20)21)14-22-23-15(24-14)10-5-12(17)7-13(18)6-10/h2-7H,1H3
InChIKeyFHWHSSVXWIBLBV-UHFFFAOYSA-N
XLogP6.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.06
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol
CID 159221377
2-(3,5-dibromophenyl)-5-methyl-1,3,4-oxadiazole
CID 104523710
4,5-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazole
CID 142244739
5-[3-methyl-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 151625432
1-bromo-3-(3-methylphenyl)-5-(trifluoromethyl)benzene
CID 54289546
2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole
CID 87987061
8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene
CID 102320160
5-(3,5-dibromophenyl)-1,3,4-oxadiazol-2-amine
CID 107971953
2-(3-bromo-5-methylphenyl)-5-cyclohexyl-1,3,4-oxadiazole
CID 104851677
2-(3,5-dibromophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 104530677
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 58961736) is 2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is Cc1cc(-c2nnc(-c3cc(Br)cc(Br)c3)o2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is FHWHSSVXWIBLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br2F3N2O/c1-8-2-9(4-11(3-8)16(19,20)21)14-22-23-15(24-14)10-5-12(17)7-13(18)6-10/h2-7H,1H3.
What are the key properties of 2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 462.06 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 58961736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).