2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

C12H12FN3O2 — CID 65331106

IUPAC2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(C3CCCO3)no2)cc1F
InChIInChI=1S/C12H12FN3O2/c13-8-6-7(3-4-9(8)14)12-15-11(16-18-12)10-2-1-5-17-10/h3-4,6,10H,1-2,5,14H2
InChIKeyWFRGJSRDYYMFCE-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.31
Rot. Bonds2

About 2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65331106) has the molecular formula C12H12FN3O2 and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65331106
Molecular FormulaC12H12FN3O2
Molecular Weight249.24 g/mol
Exact Mass249.09
IUPAC Name2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(C3CCCO3)no2)cc1F
InChIInChI=1S/C12H12FN3O2/c13-8-6-7(3-4-9(8)14)12-15-11(16-18-12)10-2-1-5-17-10/h3-4,6,10H,1-2,5,14H2
InChIKeyWFRGJSRDYYMFCE-UHFFFAOYSA-N
XLogP2.31
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65331224
2-fluoro-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63188328
4-methoxy-2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411856
2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 65331281
2-fluoro-5-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79077241
2-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]morpholine
CID 103971796
2-amino-5-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 79963501
4-[5-(4-amino-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810165
4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904136
2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79078232
2-[2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65331514
2-bromo-4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 65391085

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 65331106) is 2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(C3CCCO3)no2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is WFRGJSRDYYMFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-8-6-7(3-4-9(8)14)12-15-11(16-18-12)10-2-1-5-17-10/h3-4,6,10H,1-2,5,14H2.
What are the key properties of 2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 249.24 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65331106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).