2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole

C16H11ClF3N3O2 — CID 18921396

IUPAC2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cccc(Oc2cccc(-c3nnc(CCCl)o3)n2)c1
InChIInChI=1S/C16H11ClF3N3O2/c17-8-7-14-22-23-15(25-14)12-5-2-6-13(21-12)24-11-4-1-3-10(9-11)16(18,19)20/h1-6,9H,7-8H2
InChIKeyPBILPAMOSXGTLM-UHFFFAOYSA-N
MW369.73 g/mol
LogP4.72
Rot. Bonds5

About 2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole

2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole (PubChem CID 18921396) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole
PubChem CID18921396
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Name2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cccc(Oc2cccc(-c3nnc(CCCl)o3)n2)c1
InChIInChI=1S/C16H11ClF3N3O2/c17-8-7-14-22-23-15(25-14)12-5-2-6-13(21-12)24-11-4-1-3-10(9-11)16(18,19)20/h1-6,9H,7-8H2
InChIKeyPBILPAMOSXGTLM-UHFFFAOYSA-N
XLogP4.72
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole (CID 18921396) is 2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole is FC(F)(F)c1cccc(Oc2cccc(-c3nnc(CCCl)o3)n2)c1.
What is the InChIKey of 2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole?
The InChIKey is PBILPAMOSXGTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2/c17-8-7-14-22-23-15(25-14)12-5-2-6-13(21-12)24-11-4-1-3-10(9-11)16(18,19)20/h1-6,9H,7-8H2.
What are the key properties of 2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 369.73 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 18921396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).