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

C13H16FN3O — CID 63890195

IUPAC2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESCC(C)(C)Cc1noc(-c2cc(F)ccc2N)n1
InChIInChI=1S/C13H16FN3O/c1-13(2,3)7-11-16-12(18-17-11)9-6-8(14)4-5-10(9)15/h4-6H,7,15H2,1-3H3
InChIKeyJWFFPHRZIHXTCE-UHFFFAOYSA-N
MW249.29 g/mol
LogP3.05
Rot. Bonds2

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

2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (PubChem CID 63890195) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
PubChem CID63890195
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESCC(C)(C)Cc1noc(-c2cc(F)ccc2N)n1
InChIInChI=1S/C13H16FN3O/c1-13(2,3)7-11-16-12(18-17-11)9-6-8(14)4-5-10(9)15/h4-6H,7,15H2,1-3H3
InChIKeyJWFFPHRZIHXTCE-UHFFFAOYSA-N
XLogP3.05
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 53.05
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-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The IUPAC name of 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (CID 63890195) is 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is CC(C)(C)Cc1noc(-c2cc(F)ccc2N)n1.
What is the InChIKey of 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The InChIKey is JWFFPHRZIHXTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-13(2,3)7-11-16-12(18-17-11)9-6-8(14)4-5-10(9)15/h4-6H,7,15H2,1-3H3.
What are the key properties of 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline has a molecular weight of 249.29 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 63890195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).