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

C10H5F2N3O2 — CID 175392831

IUPAC3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-n2nc(C(F)F)oc2=O)c1
InChIInChI=1S/C10H5F2N3O2/c11-8(12)9-14-15(10(16)17-9)7-3-1-2-6(4-7)5-13/h1-4,8H
InChIKeyFZJGKAYAFFDOKR-UHFFFAOYSA-N
MW237.17 g/mol
LogP1.63
Rot. Bonds2

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

3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile (PubChem CID 175392831) has the molecular formula C10H5F2N3O2 and a molecular weight of 237.17 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile
PubChem CID175392831
Molecular FormulaC10H5F2N3O2
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Name3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-n2nc(C(F)F)oc2=O)c1
InChIInChI=1S/C10H5F2N3O2/c11-8(12)9-14-15(10(16)17-9)7-3-1-2-6(4-7)5-13/h1-4,8H
InChIKeyFZJGKAYAFFDOKR-UHFFFAOYSA-N
XLogP1.63
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile (CID 175392831) is 3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile is N#Cc1cccc(-n2nc(C(F)F)oc2=O)c1.
What is the InChIKey of 3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile?
The InChIKey is FZJGKAYAFFDOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2N3O2/c11-8(12)9-14-15(10(16)17-9)7-3-1-2-6(4-7)5-13/h1-4,8H.
What are the key properties of 3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile?
3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile has a molecular weight of 237.17 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-2-oxo-1,3,4-oxadiazol-3-yl]benzonitrile is sourced from PubChem (CID 175392831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).