5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine

C12H8ClFN4O — CID 71575660

IUPAC5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12
InChIInChI=1S/C12H8ClFN4O/c13-6-3-7(14)5-8(4-6)16-9-1-2-10-12(11(9)15)18-19-17-10/h1-5,16H,15H2
InChIKeyGJSNMJJJJFQZDB-UHFFFAOYSA-N
MW278.67 g/mol
LogP3.34
Rot. Bonds2

About 5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine

5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine (PubChem CID 71575660) has the molecular formula C12H8ClFN4O and a molecular weight of 278.67 g/mol. Its IUPAC name is 5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine
PubChem CID71575660
Molecular FormulaC12H8ClFN4O
Molecular Weight278.67 g/mol
Exact Mass278.04
IUPAC Name5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12
InChIInChI=1S/C12H8ClFN4O/c13-6-3-7(14)5-8(4-6)16-9-1-2-10-12(11(9)15)18-19-17-10/h1-5,16H,15H2
InChIKeyGJSNMJJJJFQZDB-UHFFFAOYSA-N
XLogP3.34
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.67
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine?
The IUPAC name of 5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine (CID 71575660) is 5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine?
The canonical SMILES for 5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine is Nc1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12.
What is the InChIKey of 5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine?
The InChIKey is GJSNMJJJJFQZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4O/c13-6-3-7(14)5-8(4-6)16-9-1-2-10-12(11(9)15)18-19-17-10/h1-5,16H,15H2.
What are the key properties of 5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine?
5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine has a molecular weight of 278.67 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-5-fluorophenyl)-2,1,3-benzoxadiazole-4,5-diamine is sourced from PubChem (CID 71575660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).