2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline

C12H12FN3O3 — CID 114287316

IUPAC2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
SMILESNc1c(F)cccc1-c1nc(C2COCCO2)no1
InChIInChI=1S/C12H12FN3O3/c13-8-3-1-2-7(10(8)14)12-15-11(16-19-12)9-6-17-4-5-18-9/h1-3,9H,4-6,14H2
InChIKeyGRDNPEGGWFZVBU-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.55
Rot. Bonds2

About 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline

2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline (PubChem CID 114287316) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline.

Molecular Properties

Compound Name2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
PubChem CID114287316
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
SMILESNc1c(F)cccc1-c1nc(C2COCCO2)no1
InChIInChI=1S/C12H12FN3O3/c13-8-3-1-2-7(10(8)14)12-15-11(16-19-12)9-6-17-4-5-18-9/h1-3,9H,4-6,14H2
InChIKeyGRDNPEGGWFZVBU-UHFFFAOYSA-N
XLogP1.55
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 65353797
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 65353326
5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65353742
4-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 65353841
[6-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 114286577
2-[4-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
CID 66373476
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65353536
2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81497947
2-chloro-6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)aniline
CID 112707854
5-(2,3-dihydro-1H-indol-5-yl)-3-(1,4-dioxan-2-yl)-1,2,4-oxadiazole
CID 65353424
2-[2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65331514
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 65353018

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
The IUPAC name of 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline (CID 114287316) is 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline.
What is the SMILES notation for 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
The canonical SMILES for 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline is Nc1c(F)cccc1-c1nc(C2COCCO2)no1.
What is the InChIKey of 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
The InChIKey is GRDNPEGGWFZVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c13-8-3-1-2-7(10(8)14)12-15-11(16-19-12)9-6-17-4-5-18-9/h1-3,9H,4-6,14H2.
What are the key properties of 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline has a molecular weight of 265.24 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline is sourced from PubChem (CID 114287316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).