2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine

C13H9FN4O2 — CID 91684227

IUPAC2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine
SMILESNc1cc2nn(-c3ccc4c(c3)OCO4)nc2cc1F
InChIInChI=1S/C13H9FN4O2/c14-8-4-10-11(5-9(8)15)17-18(16-10)7-1-2-12-13(3-7)20-6-19-12/h1-5H,6,15H2
InChIKeyDPFUHSSREKVOBI-UHFFFAOYSA-N
MW272.24 g/mol
LogP1.87
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine

2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine (PubChem CID 91684227) has the molecular formula C13H9FN4O2 and a molecular weight of 272.24 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine
PubChem CID91684227
Molecular FormulaC13H9FN4O2
Molecular Weight272.24 g/mol
Exact Mass272.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine
SMILESNc1cc2nn(-c3ccc4c(c3)OCO4)nc2cc1F
InChIInChI=1S/C13H9FN4O2/c14-8-4-10-11(5-9(8)15)17-18(16-10)7-1-2-12-13(3-7)20-6-19-12/h1-5H,6,15H2
InChIKeyDPFUHSSREKVOBI-UHFFFAOYSA-N
XLogP1.87
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine (CID 91684227) is 2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine is Nc1cc2nn(-c3ccc4c(c3)OCO4)nc2cc1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine?
The InChIKey is DPFUHSSREKVOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2/c14-8-4-10-11(5-9(8)15)17-18(16-10)7-1-2-12-13(3-7)20-6-19-12/h1-5H,6,15H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine?
2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine has a molecular weight of 272.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-fluorobenzotriazol-5-amine is sourced from PubChem (CID 91684227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).