2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C13H12FN3O2 — CID 106525614

IUPAC2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCOC(C)(C)c1noc(-c2cccc(F)c2C#N)n1
InChIInChI=1S/C13H12FN3O2/c1-13(2,18-3)12-16-11(19-17-12)8-5-4-6-10(14)9(8)7-15/h4-6H,1-3H3
InChIKeyAYVUHYUYSNVDQR-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.63
Rot. Bonds3

About 2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 106525614) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID106525614
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCOC(C)(C)c1noc(-c2cccc(F)c2C#N)n1
InChIInChI=1S/C13H12FN3O2/c1-13(2,18-3)12-16-11(19-17-12)8-5-4-6-10(14)9(8)7-15/h4-6H,1-3H3
InChIKeyAYVUHYUYSNVDQR-UHFFFAOYSA-N
XLogP2.63
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683234
2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136927502
2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527271
7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
CID 56994874
5-fluoro-2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809814
2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 106527582
2-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-6-fluorobenzonitrile
CID 106523607
2-fluoro-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 106526414
2-fluoro-6-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106524590
2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527989
2-fluoro-6-naphthalen-1-ylbenzonitrile
CID 114898445
2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017694

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 106525614) is 2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is COC(C)(C)c1noc(-c2cccc(F)c2C#N)n1.
What is the InChIKey of 2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is AYVUHYUYSNVDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-13(2,18-3)12-16-11(19-17-12)8-5-4-6-10(14)9(8)7-15/h4-6H,1-3H3.
What are the key properties of 2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 261.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 106525614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).