5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine

C13H9F3N4O — CID 144629358

IUPAC5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1c(Nc2cccc(C(F)(F)F)c2)ccc2nonc12
InChIInChI=1S/C13H9F3N4O/c14-13(15,16)7-2-1-3-8(6-7)18-9-4-5-10-12(11(9)17)20-21-19-10/h1-6,18H,17H2
InChIKeyGERUOATXAZLJNX-UHFFFAOYSA-N
MW294.24 g/mol
LogP3.57
Rot. Bonds2

About 5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine

5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine (PubChem CID 144629358) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is 5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine
PubChem CID144629358
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1c(Nc2cccc(C(F)(F)F)c2)ccc2nonc12
InChIInChI=1S/C13H9F3N4O/c14-13(15,16)7-2-1-3-8(6-7)18-9-4-5-10-12(11(9)17)20-21-19-10/h1-6,18H,17H2
InChIKeyGERUOATXAZLJNX-UHFFFAOYSA-N
XLogP3.57
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.57
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-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
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
Cyto6D6
CID 2823087
4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine
CID 2836651
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2842377

Frequently Asked Questions

What is the IUPAC name of 5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine?
The IUPAC name of 5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine (CID 144629358) is 5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine.
What is the SMILES notation for 5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine?
The canonical SMILES for 5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine is Nc1c(Nc2cccc(C(F)(F)F)c2)ccc2nonc12.
What is the InChIKey of 5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine?
The InChIKey is GERUOATXAZLJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c14-13(15,16)7-2-1-3-8(6-7)18-9-4-5-10-12(11(9)17)20-21-19-10/h1-6,18H,17H2.
What are the key properties of 5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine?
5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine has a molecular weight of 294.24 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine is sourced from PubChem (CID 144629358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).