2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile

C13H11FN4O — CID 106527582

IUPAC2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
SMILESN#Cc1c(F)cccc1-c1nc(N2CCCC2)no1
InChIInChI=1S/C13H11FN4O/c14-11-5-3-4-9(10(11)8-15)12-16-13(17-19-12)18-6-1-2-7-18/h3-5H,1-2,6-7H2
InChIKeyYFLLKGGEIKPHTQ-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.35
Rot. Bonds2

About 2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile

2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile (PubChem CID 106527582) has the molecular formula C13H11FN4O and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
PubChem CID106527582
Molecular FormulaC13H11FN4O
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Name2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
SMILESN#Cc1c(F)cccc1-c1nc(N2CCCC2)no1
InChIInChI=1S/C13H11FN4O/c14-11-5-3-4-9(10(11)8-15)12-16-13(17-19-12)18-6-1-2-7-18/h3-5H,1-2,6-7H2
InChIKeyYFLLKGGEIKPHTQ-UHFFFAOYSA-N
XLogP2.35
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile?
The IUPAC name of 2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile (CID 106527582) is 2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile?
The canonical SMILES for 2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile is N#Cc1c(F)cccc1-c1nc(N2CCCC2)no1.
What is the InChIKey of 2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile?
The InChIKey is YFLLKGGEIKPHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O/c14-11-5-3-4-9(10(11)8-15)12-16-13(17-19-12)18-6-1-2-7-18/h3-5H,1-2,6-7H2.
What are the key properties of 2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile?
2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile has a molecular weight of 258.26 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile is sourced from PubChem (CID 106527582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).