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

C12H12FN3O3 — CID 65353797

IUPAC3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nc(C3COCCO3)no2)c1
InChIInChI=1S/C12H12FN3O3/c13-9-2-1-7(14)5-8(9)12-15-11(16-19-12)10-6-17-3-4-18-10/h1-2,5,10H,3-4,6,14H2
InChIKeyPNMHNSMNBWYJKV-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.55
Rot. Bonds2

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

3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (PubChem CID 65353797) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
PubChem CID65353797
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nc(C3COCCO3)no2)c1
InChIInChI=1S/C12H12FN3O3/c13-9-2-1-7(14)5-8(9)12-15-11(16-19-12)10-6-17-3-4-18-10/h1-2,5,10H,3-4,6,14H2
InChIKeyPNMHNSMNBWYJKV-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

2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 114287316
5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65353742
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 65353326
4-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 65353841
4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621183
2-[4-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
CID 66373476
4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 60836239
4-chloro-3-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79077142
[6-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 114286577
6-(1,4-dioxan-2-yl)-1,3,5-triazine-2,4-diamine
CID 112681592
5-(2,3-dihydro-1H-indol-5-yl)-3-(1,4-dioxan-2-yl)-1,2,4-oxadiazole
CID 65353424
4-fluoro-3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701424

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The IUPAC name of 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (CID 65353797) is 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is Nc1ccc(F)c(-c2nc(C3COCCO3)no2)c1.
What is the InChIKey of 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The InChIKey is PNMHNSMNBWYJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c13-9-2-1-7(14)5-8(9)12-15-11(16-19-12)10-6-17-3-4-18-10/h1-2,5,10H,3-4,6,14H2.
What are the key properties of 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-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 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 65353797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).