2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid

C15H9BrF3N3O3 — CID 68720173

IUPAC2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H8BrN3O.C2HF3O2/c14-11-5-3-9(4-6-11)12-16-17-13(18-12)10-2-1-7-15-8-10;3-2(4,5)1(6)7/h1-8H;(H,6,7)
InChIKeyHBLGWGTZTDPBDP-UHFFFAOYSA-N
MW416.15 g/mol
LogP4.19
Rot. Bonds2

About 2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid

2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 68720173) has the molecular formula C15H9BrF3N3O3 and a molecular weight of 416.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID68720173
Molecular FormulaC15H9BrF3N3O3
Molecular Weight416.15 g/mol
Exact Mass414.98
IUPAC Name2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H8BrN3O.C2HF3O2/c14-11-5-3-9(4-6-11)12-16-17-13(18-12)10-2-1-7-15-8-10;3-2(4,5)1(6)7/h1-8H;(H,6,7)
InChIKeyHBLGWGTZTDPBDP-UHFFFAOYSA-N
XLogP4.19
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.15
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 68720173) is 2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is Brc1ccc(-c2nnc(-c3cccnc3)o2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is HBLGWGTZTDPBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O.C2HF3O2/c14-11-5-3-9(4-6-11)12-16-17-13(18-12)10-2-1-7-15-8-10;3-2(4,5)1(6)7/h1-8H;(H,6,7).
What are the key properties of 2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 416.15 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68720173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).