4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline

C11H12FN3O — CID 60836239

IUPAC4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESCC(C)c1noc(-c2cc(N)ccc2F)n1
InChIInChI=1S/C11H12FN3O/c1-6(2)10-14-11(16-15-10)8-5-7(13)3-4-9(8)12/h3-6H,13H2,1-2H3
InChIKeyYUPHILGKLPJSDI-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.58
Rot. Bonds2

About 4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline

4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 60836239) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID60836239
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESCC(C)c1noc(-c2cc(N)ccc2F)n1
InChIInChI=1S/C11H12FN3O/c1-6(2)10-14-11(16-15-10)8-5-7(13)3-4-9(8)12/h3-6H,13H2,1-2H3
InChIKeyYUPHILGKLPJSDI-UHFFFAOYSA-N
XLogP2.58
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.58
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 4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline (CID 60836239) is 4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline is CC(C)c1noc(-c2cc(N)ccc2F)n1.
What is the InChIKey of 4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is YUPHILGKLPJSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-6(2)10-14-11(16-15-10)8-5-7(13)3-4-9(8)12/h3-6H,13H2,1-2H3.
What are the key properties of 4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 221.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 60836239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).