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

C14H14FN3O2 — CID 106527271

IUPAC2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCCC(OC)c1noc(-c2cccc(F)c2C#N)n1
InChIInChI=1S/C14H14FN3O2/c1-3-5-12(19-2)13-17-14(20-18-13)9-6-4-7-11(15)10(9)8-16/h4,6-7,12H,3,5H2,1-2H3
InChIKeyDISYCWZRPLATEZ-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.23
Rot. Bonds5

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

2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 106527271) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID106527271
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCCC(OC)c1noc(-c2cccc(F)c2C#N)n1
InChIInChI=1S/C14H14FN3O2/c1-3-5-12(19-2)13-17-14(20-18-13)9-6-4-7-11(15)10(9)8-16/h4,6-7,12H,3,5H2,1-2H3
InChIKeyDISYCWZRPLATEZ-UHFFFAOYSA-N
XLogP3.23
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-5-phenyl-1,2,4-oxadiazole
CID 136937
(5-Phenyl-1,2,4-oxadiazol-3-yl)methanol
CID 2726650
5-(2-Fluorophenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 2238983
5-Phenyl-(1,2,4)oxadiazole-3-carboxylic acid ethyl ester
CID 4295554
3-Benzyl-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 818488
3-Ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688
2-(3-Methyl-1,2,4-oxadiazol-5-yl)benzaldehyde
CID 24229502
3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzonitrile
CID 49853349
1-[4-(3-Ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethanone
CID 137647212
2-(3-Methyl-1,2,4-oxadiazol-5-yl)benzyl bromide
CID 24229503
Methyl 5-phenyl-1,2,4-oxadiazole-3-carboxylate
CID 712092
2-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 44517659

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 106527271) is 2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile is CCCC(OC)c1noc(-c2cccc(F)c2C#N)n1.
What is the InChIKey of 2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is DISYCWZRPLATEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-3-5-12(19-2)13-17-14(20-18-13)9-6-4-7-11(15)10(9)8-16/h4,6-7,12H,3,5H2,1-2H3.
What are the key properties of 2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 275.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 106527271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).