4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine

C13H7F3N4O3 — CID 2836651

IUPAC4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ccc2nonc12
InChIInChI=1S/C13H7F3N4O3/c14-13(15,16)7-2-1-3-8(6-7)17-10-5-4-9-11(19-23-18-9)12(10)20(21)22/h1-6,17H
InChIKeyIRUDMTDFNXURLI-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.89
Rot. Bonds3

About 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine

4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine (PubChem CID 2836651) has the molecular formula C13H7F3N4O3 and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine
PubChem CID2836651
Molecular FormulaC13H7F3N4O3
Molecular Weight324.22 g/mol
Exact Mass324.05
IUPAC Name4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ccc2nonc12
InChIInChI=1S/C13H7F3N4O3/c14-13(15,16)7-2-1-3-8(6-7)17-10-5-4-9-11(19-23-18-9)12(10)20(21)22/h1-6,17H
InChIKeyIRUDMTDFNXURLI-UHFFFAOYSA-N
XLogP3.89
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine (CID 2836651) is 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ccc2nonc12.
What is the InChIKey of 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine?
The InChIKey is IRUDMTDFNXURLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O3/c14-13(15,16)7-2-1-3-8(6-7)17-10-5-4-9-11(19-23-18-9)12(10)20(21)22/h1-6,17H.
What are the key properties of 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine?
4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine has a molecular weight of 324.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 2836651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).