2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine

C14H11FN4O2 — CID 91684228

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine
SMILESNc1cc2nn(-c3ccc4c(c3)OCCO4)nc2cc1F
InChIInChI=1S/C14H11FN4O2/c15-9-6-11-12(7-10(9)16)18-19(17-11)8-1-2-13-14(5-8)21-4-3-20-13/h1-2,5-7H,3-4,16H2
InChIKeyUWHQZFGXVHDDHH-UHFFFAOYSA-N
MW286.27 g/mol
LogP1.91
Rot. Bonds1

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine (PubChem CID 91684228) has the molecular formula C14H11FN4O2 and a molecular weight of 286.27 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine
PubChem CID91684228
Molecular FormulaC14H11FN4O2
Molecular Weight286.27 g/mol
Exact Mass286.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine
SMILESNc1cc2nn(-c3ccc4c(c3)OCCO4)nc2cc1F
InChIInChI=1S/C14H11FN4O2/c15-9-6-11-12(7-10(9)16)18-19(17-11)8-1-2-13-14(5-8)21-4-3-20-13/h1-2,5-7H,3-4,16H2
InChIKeyUWHQZFGXVHDDHH-UHFFFAOYSA-N
XLogP1.91
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 51.91
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine (CID 91684228) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine is Nc1cc2nn(-c3ccc4c(c3)OCCO4)nc2cc1F.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine?
The InChIKey is UWHQZFGXVHDDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2/c15-9-6-11-12(7-10(9)16)18-19(17-11)8-1-2-13-14(5-8)21-4-3-20-13/h1-2,5-7H,3-4,16H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine has a molecular weight of 286.27 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluorobenzotriazol-5-amine is sourced from PubChem (CID 91684228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).