2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline

C15H11ClFN3O — CID 62945325

IUPAC2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
SMILESCc1cccc(-c2nc(-c3ccc(F)cc3Cl)no2)c1N
InChIInChI=1S/C15H11ClFN3O/c1-8-3-2-4-11(13(8)18)15-19-14(20-21-15)10-6-5-9(17)7-12(10)16/h2-7H,18H2,1H3
InChIKeyBWYMQXAXDYPCEX-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.09
Rot. Bonds2

About 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline

2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline (PubChem CID 62945325) has the molecular formula C15H11ClFN3O and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline.

Molecular Properties

Compound Name2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
PubChem CID62945325
Molecular FormulaC15H11ClFN3O
Molecular Weight303.72 g/mol
Exact Mass303.06
IUPAC Name2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
SMILESCc1cccc(-c2nc(-c3ccc(F)cc3Cl)no2)c1N
InChIInChI=1S/C15H11ClFN3O/c1-8-3-2-4-11(13(8)18)15-19-14(20-21-15)10-6-5-9(17)7-12(10)16/h2-7H,18H2,1H3
InChIKeyBWYMQXAXDYPCEX-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 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline?
The IUPAC name of 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline (CID 62945325) is 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline.
What is the SMILES notation for 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline?
The canonical SMILES for 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline is Cc1cccc(-c2nc(-c3ccc(F)cc3Cl)no2)c1N.
What is the InChIKey of 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline?
The InChIKey is BWYMQXAXDYPCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O/c1-8-3-2-4-11(13(8)18)15-19-14(20-21-15)10-6-5-9(17)7-12(10)16/h2-7H,18H2,1H3.
What are the key properties of 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline?
2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline 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 2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline is sourced from PubChem (CID 62945325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).