2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline

C16H20FN3O — CID 80609851

IUPAC2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nc(C2CCCCCCC2)no1
InChIInChI=1S/C16H20FN3O/c17-12-8-9-13(14(18)10-12)16-19-15(20-21-16)11-6-4-2-1-3-5-7-11/h8-11H,1-7,18H2
InChIKeyROKVLUVHAPLVFM-UHFFFAOYSA-N
MW289.35 g/mol
LogP4.29
Rot. Bonds2

About 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline

2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline (PubChem CID 80609851) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline
PubChem CID80609851
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nc(C2CCCCCCC2)no1
InChIInChI=1S/C16H20FN3O/c17-12-8-9-13(14(18)10-12)16-19-15(20-21-16)11-6-4-2-1-3-5-7-11/h8-11H,1-7,18H2
InChIKeyROKVLUVHAPLVFM-UHFFFAOYSA-N
XLogP4.29
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline?
The IUPAC name of 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline (CID 80609851) is 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline.
What is the SMILES notation for 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline?
The canonical SMILES for 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline is Nc1cc(F)ccc1-c1nc(C2CCCCCCC2)no1.
What is the InChIKey of 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline?
The InChIKey is ROKVLUVHAPLVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c17-12-8-9-13(14(18)10-12)16-19-15(20-21-16)11-6-4-2-1-3-5-7-11/h8-11H,1-7,18H2.
What are the key properties of 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline?
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline has a molecular weight of 289.35 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline is sourced from PubChem (CID 80609851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).