3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile

C10H4F3N3O2 — CID 175847396

IUPAC3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)oc2=O)c1
InChIInChI=1S/C10H4F3N3O2/c11-10(12,13)8-15-16(9(17)18-8)7-3-1-2-6(4-7)5-14/h1-4H
InChIKeyBISXPBWIYUNLND-UHFFFAOYSA-N
MW255.16 g/mol
LogP1.72
Rot. Bonds1

About 3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile

3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile (PubChem CID 175847396) has the molecular formula C10H4F3N3O2 and a molecular weight of 255.16 g/mol. Its IUPAC name is 3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile
PubChem CID175847396
Molecular FormulaC10H4F3N3O2
Molecular Weight255.16 g/mol
Exact Mass255.03
IUPAC Name3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)oc2=O)c1
InChIInChI=1S/C10H4F3N3O2/c11-10(12,13)8-15-16(9(17)18-8)7-3-1-2-6(4-7)5-14/h1-4H
InChIKeyBISXPBWIYUNLND-UHFFFAOYSA-N
XLogP1.72
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile?
The IUPAC name of 3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile (CID 175847396) is 3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile?
The canonical SMILES for 3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile is N#Cc1cccc(-n2nc(C(F)(F)F)oc2=O)c1.
What is the InChIKey of 3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile?
The InChIKey is BISXPBWIYUNLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N3O2/c11-10(12,13)8-15-16(9(17)18-8)7-3-1-2-6(4-7)5-14/h1-4H.
What are the key properties of 3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile?
3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile has a molecular weight of 255.16 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-5-(trifluoromethyl)-1,3,4-oxadiazol-3-yl]benzonitrile is sourced from PubChem (CID 175847396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).