2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C20H12BrF3N2O3 — CID 19542296

IUPAC2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2nnc(-c3ccc(COc4ccccc4Br)o3)o2)c1
InChIInChI=1S/C20H12BrF3N2O3/c21-15-6-1-2-7-16(15)27-11-14-8-9-17(28-14)19-26-25-18(29-19)12-4-3-5-13(10-12)20(22,23)24/h1-10H,11H2
InChIKeyFHOFICKQJFOPPR-UHFFFAOYSA-N
MW465.23 g/mol
LogP6.36
Rot. Bonds5

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

2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 19542296) has the molecular formula C20H12BrF3N2O3 and a molecular weight of 465.23 g/mol. Its IUPAC name is 2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID19542296
Molecular FormulaC20H12BrF3N2O3
Molecular Weight465.23 g/mol
Exact Mass464.00
IUPAC Name2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2nnc(-c3ccc(COc4ccccc4Br)o3)o2)c1
InChIInChI=1S/C20H12BrF3N2O3/c21-15-6-1-2-7-16(15)27-11-14-8-9-17(28-14)19-26-25-18(29-19)12-4-3-5-13(10-12)20(22,23)24/h1-10H,11H2
InChIKeyFHOFICKQJFOPPR-UHFFFAOYSA-N
XLogP6.36
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.23
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 19542620
2-[(2-bromophenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655809
3-(naphthalen-1-yloxymethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692407
[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 41060778
2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19550338
5-[(2-bromophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19346796
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19542623
2-(2-chloroethyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 43513245
2-methyl-N-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62137593
2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552544
2-[(3-chlorophenyl)methyl]-5-[5-(naphthalen-1-yloxymethyl)furan-2-yl]-1,3,4-oxadiazole
CID 19542151
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[5-(naphthalen-1-yloxymethyl)furan-2-yl]-1,3,4-oxadiazole
CID 19542141

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 19542296) is 2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is FC(F)(F)c1cccc(-c2nnc(-c3ccc(COc4ccccc4Br)o3)o2)c1.
What is the InChIKey of 2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is FHOFICKQJFOPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF3N2O3/c21-15-6-1-2-7-16(15)27-11-14-8-9-17(28-14)19-26-25-18(29-19)12-4-3-5-13(10-12)20(22,23)24/h1-10H,11H2.
What are the key properties of 2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 465.23 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).