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

C13H8F4N4O — CID 144629370

IUPAC5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1c(Nc2cc(F)cc(C(F)(F)F)c2)ccc2nonc12
InChIInChI=1S/C13H8F4N4O/c14-7-3-6(13(15,16)17)4-8(5-7)19-9-1-2-10-12(11(9)18)21-22-20-10/h1-5,19H,18H2
InChIKeyDOPYYHQNKBXTKB-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.71
Rot. Bonds2

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

5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine (PubChem CID 144629370) has the molecular formula C13H8F4N4O and a molecular weight of 312.23 g/mol. Its IUPAC name is 5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine
PubChem CID144629370
Molecular FormulaC13H8F4N4O
Molecular Weight312.23 g/mol
Exact Mass312.06
IUPAC Name5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine
SMILESNc1c(Nc2cc(F)cc(C(F)(F)F)c2)ccc2nonc12
InChIInChI=1S/C13H8F4N4O/c14-7-3-6(13(15,16)17)4-8(5-7)19-9-1-2-10-12(11(9)18)21-22-20-10/h1-5,19H,18H2
InChIKeyDOPYYHQNKBXTKB-UHFFFAOYSA-N
XLogP3.71
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.71
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-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine?
The IUPAC name of 5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine (CID 144629370) is 5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine.
What is the SMILES notation for 5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine?
The canonical SMILES for 5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine is Nc1c(Nc2cc(F)cc(C(F)(F)F)c2)ccc2nonc12.
What is the InChIKey of 5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine?
The InChIKey is DOPYYHQNKBXTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N4O/c14-7-3-6(13(15,16)17)4-8(5-7)19-9-1-2-10-12(11(9)18)21-22-20-10/h1-5,19H,18H2.
What are the key properties of 5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine?
5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine has a molecular weight of 312.23 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine is sourced from PubChem (CID 144629370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).