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

C13H10ClFN4O — CID 144629350

IUPAC5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1c(NCc2cc(F)cc(Cl)c2)ccc2nonc12
InChIInChI=1S/C13H10ClFN4O/c14-8-3-7(4-9(15)5-8)6-17-10-1-2-11-13(12(10)16)19-20-18-11/h1-5,17H,6,16H2
InChIKeyHXUDXQNMSVPBNP-UHFFFAOYSA-N
MW292.70 g/mol
LogP3.21
Rot. Bonds3

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

5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine (PubChem CID 144629350) has the molecular formula C13H10ClFN4O and a molecular weight of 292.70 g/mol. Its IUPAC name is 5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine
PubChem CID144629350
Molecular FormulaC13H10ClFN4O
Molecular Weight292.70 g/mol
Exact Mass292.05
IUPAC Name5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1c(NCc2cc(F)cc(Cl)c2)ccc2nonc12
InChIInChI=1S/C13H10ClFN4O/c14-8-3-7(4-9(15)5-8)6-17-10-1-2-11-13(12(10)16)19-20-18-11/h1-5,17H,6,16H2
InChIKeyHXUDXQNMSVPBNP-UHFFFAOYSA-N
XLogP3.21
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.70
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine?
The IUPAC name of 5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine (CID 144629350) is 5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine.
What is the SMILES notation for 5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine?
The canonical SMILES for 5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine is Nc1c(NCc2cc(F)cc(Cl)c2)ccc2nonc12.
What is the InChIKey of 5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine?
The InChIKey is HXUDXQNMSVPBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O/c14-8-3-7(4-9(15)5-8)6-17-10-1-2-11-13(12(10)16)19-20-18-11/h1-5,17H,6,16H2.
What are the key properties of 5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine?
5-N-[(3-chloro-5-fluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine has a molecular weight of 292.70 g/mol, XLogP of 3.21, 3 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)methyl]-2,1,3-benzoxadiazole-4,5-diamine is sourced from PubChem (CID 144629350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).