2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline

C16H12FN3O — CID 64982488

IUPAC2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C16H12FN3O/c17-10-5-6-12(14(18)8-10)16-19-15(20-21-16)13-7-9-3-1-2-4-11(9)13/h1-6,8,13H,7,18H2
InChIKeyYPMCDXYMANCMRW-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.15
Rot. Bonds2

About 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline

2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline (PubChem CID 64982488) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline
PubChem CID64982488
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C16H12FN3O/c17-10-5-6-12(14(18)8-10)16-19-15(20-21-16)13-7-9-3-1-2-4-11(9)13/h1-6,8,13H,7,18H2
InChIKeyYPMCDXYMANCMRW-UHFFFAOYSA-N
XLogP3.15
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.15
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-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline?
The IUPAC name of 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline (CID 64982488) is 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline.
What is the SMILES notation for 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline?
The canonical SMILES for 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline is Nc1cc(F)ccc1-c1nc(C2Cc3ccccc32)no1.
What is the InChIKey of 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline?
The InChIKey is YPMCDXYMANCMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-10-5-6-12(14(18)8-10)16-19-15(20-21-16)13-7-9-3-1-2-4-11(9)13/h1-6,8,13H,7,18H2.
What are the key properties of 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline?
2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline has a molecular weight of 281.29 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline is sourced from PubChem (CID 64982488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).