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

C13H10F2N4O — CID 144629382

IUPAC5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1c(NCc2cc(F)ccc2F)ccc2nonc12
InChIInChI=1S/C13H10F2N4O/c14-8-1-2-9(15)7(5-8)6-17-10-3-4-11-13(12(10)16)19-20-18-11/h1-5,17H,6,16H2
InChIKeyMRWFPCPOIFASKW-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.70
Rot. Bonds3

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

5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine (PubChem CID 144629382) has the molecular formula C13H10F2N4O and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine
PubChem CID144629382
Molecular FormulaC13H10F2N4O
Molecular Weight276.25 g/mol
Exact Mass276.08
IUPAC Name5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1c(NCc2cc(F)ccc2F)ccc2nonc12
InChIInChI=1S/C13H10F2N4O/c14-8-1-2-9(15)7(5-8)6-17-10-3-4-11-13(12(10)16)19-20-18-11/h1-5,17H,6,16H2
InChIKeyMRWFPCPOIFASKW-UHFFFAOYSA-N
XLogP2.70
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-N-[(2,5-difluorophenyl)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

Related Compounds

4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
CID 2836600
7-nitro-N-(benzyl)benzofurazan-4-amine
CID 87615
4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
CID 356301
7-Piperidin-1-yl-2,1,3-benzoxadiazol-4-amine
CID 1095028
N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836648
N-(2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836625
7-Nitro-N4-phenyl-2,1,3-benzoxadiazole-4,6-diamine
CID 6617300
5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine
CID 15564667
N-(2,5-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15999200
4-Nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine
CID 620565
5-(Butylamino)-4-nitro-2,1,3-benzothiadiazole
CID 3476606
Cyto6D6
CID 2823087

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine?
The IUPAC name of 5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine (CID 144629382) is 5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine.
What is the SMILES notation for 5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine?
The canonical SMILES for 5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine is Nc1c(NCc2cc(F)ccc2F)ccc2nonc12.
What is the InChIKey of 5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine?
The InChIKey is MRWFPCPOIFASKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4O/c14-8-1-2-9(15)7(5-8)6-17-10-3-4-11-13(12(10)16)19-20-18-11/h1-5,17H,6,16H2.
What are the key properties of 5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine?
5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine has a molecular weight of 276.25 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine is sourced from PubChem (CID 144629382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).