methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate

C16H9F3N2O3 — CID 162653144

IUPACmethyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnc(-c3cc(F)c(F)cc3F)o2)c1
InChIInChI=1S/C16H9F3N2O3/c1-23-16(22)9-4-2-3-8(5-9)14-20-21-15(24-14)10-6-12(18)13(19)7-11(10)17/h2-7H,1H3
InChIKeyLLZPXHVWFKIFSO-UHFFFAOYSA-N
MW334.25 g/mol
LogP3.61
Rot. Bonds3

About methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate

methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 162653144) has the molecular formula C16H9F3N2O3 and a molecular weight of 334.25 g/mol. Its IUPAC name is methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID162653144
Molecular FormulaC16H9F3N2O3
Molecular Weight334.25 g/mol
Exact Mass334.06
IUPAC Namemethyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnc(-c3cc(F)c(F)cc3F)o2)c1
InChIInChI=1S/C16H9F3N2O3/c1-23-16(22)9-4-2-3-8(5-9)14-20-21-15(24-14)10-6-12(18)13(19)7-11(10)17/h2-7H,1H3
InChIKeyLLZPXHVWFKIFSO-UHFFFAOYSA-N
XLogP3.61
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate (CID 162653144) is methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate is COC(=O)c1cccc(-c2nnc(-c3cc(F)c(F)cc3F)o2)c1.
What is the InChIKey of methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is LLZPXHVWFKIFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O3/c1-23-16(22)9-4-2-3-8(5-9)14-20-21-15(24-14)10-6-12(18)13(19)7-11(10)17/h2-7H,1H3.
What are the key properties of methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate?
methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 334.25 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 162653144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).