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

C15H11ClFN3O — CID 62388389

IUPAC5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(F)cc1-c1noc(-c2ccc(Cl)cc2N)n1
InChIInChI=1S/C15H11ClFN3O/c1-8-2-4-10(17)7-12(8)14-19-15(21-20-14)11-5-3-9(16)6-13(11)18/h2-7H,18H2,1H3
InChIKeyXHYYLKZIDGBPHH-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.09
Rot. Bonds2

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

5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62388389) has the molecular formula C15H11ClFN3O and a molecular weight of 303.72 g/mol. Its IUPAC name is 5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62388389
Molecular FormulaC15H11ClFN3O
Molecular Weight303.72 g/mol
Exact Mass303.06
IUPAC Name5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(F)cc1-c1noc(-c2ccc(Cl)cc2N)n1
InChIInChI=1S/C15H11ClFN3O/c1-8-2-4-10(17)7-12(8)14-19-15(21-20-14)11-5-3-9(16)6-13(11)18/h2-7H,18H2,1H3
InChIKeyXHYYLKZIDGBPHH-UHFFFAOYSA-N
XLogP4.09
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 54.09
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 5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 62388389) is 5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1ccc(F)cc1-c1noc(-c2ccc(Cl)cc2N)n1.
What is the InChIKey of 5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is XHYYLKZIDGBPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O/c1-8-2-4-10(17)7-12(8)14-19-15(21-20-14)11-5-3-9(16)6-13(11)18/h2-7H,18H2,1H3.
What are the key properties of 5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 303.72 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62388389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).