4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine

C12H8BrFN4O — CID 43555542

IUPAC4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(Nc2cc(Br)ccc2F)c2nonc12
InChIInChI=1S/C12H8BrFN4O/c13-6-1-2-7(14)10(5-6)16-9-4-3-8(15)11-12(9)18-19-17-11/h1-5,16H,15H2
InChIKeyWKFTXYCXECNCDM-UHFFFAOYSA-N
MW323.13 g/mol
LogP3.45
Rot. Bonds2

About 4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine

4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 43555542) has the molecular formula C12H8BrFN4O and a molecular weight of 323.13 g/mol. Its IUPAC name is 4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID43555542
Molecular FormulaC12H8BrFN4O
Molecular Weight323.13 g/mol
Exact Mass321.99
IUPAC Name4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(Nc2cc(Br)ccc2F)c2nonc12
InChIInChI=1S/C12H8BrFN4O/c13-6-1-2-7(14)10(5-6)16-9-4-3-8(15)11-12(9)18-19-17-11/h1-5,16H,15H2
InChIKeyWKFTXYCXECNCDM-UHFFFAOYSA-N
XLogP3.45
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518558
4-bromo-2-N-(5-bromo-2-fluorophenyl)benzene-1,2-diamine
CID 65343677
4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518747
1-N-(5-bromo-2-fluorophenyl)-2-iodobenzene-1,4-diamine
CID 66093745
8-N-(4-bromo-2-fluorophenyl)quinoline-5,8-diamine
CID 43450170
3-bromo-8-N-(5-chloro-2-fluorophenyl)quinoline-5,8-diamine
CID 106949035
5-amino-6-(5-bromo-2-fluoroanilino)pyridine-2-carboxylic acid
CID 114405495
2,1,3-benzoxadiazole-4,7-diamine
CID 591590
2-N-(5-bromo-2-fluorophenyl)-3-fluorobenzene-1,2-diamine
CID 112740455
6-N-(4-bromo-2-fluorophenyl)-4-N-(2,5-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152923
4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518501
4-N-(2,5-dimethoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518537

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 43555542) is 4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine is Nc1ccc(Nc2cc(Br)ccc2F)c2nonc12.
What is the InChIKey of 4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is WKFTXYCXECNCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN4O/c13-6-1-2-7(14)10(5-6)16-9-4-3-8(15)11-12(9)18-19-17-11/h1-5,16H,15H2.
What are the key properties of 4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 323.13 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 43555542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).