N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine

C13H11FN2O2 — CID 47389989

IUPACN-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine
SMILESFc1cccc(NCc2cccc3c2OCO3)n1
InChIInChI=1S/C13H11FN2O2/c14-11-5-2-6-12(16-11)15-7-9-3-1-4-10-13(9)18-8-17-10/h1-6H,7-8H2,(H,15,16)
InChIKeyFJSBKQREZQUSET-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.56
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine

N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine (PubChem CID 47389989) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine
PubChem CID47389989
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine
SMILESFc1cccc(NCc2cccc3c2OCO3)n1
InChIInChI=1S/C13H11FN2O2/c14-11-5-2-6-12(16-11)15-7-9-3-1-4-10-13(9)18-8-17-10/h1-6H,7-8H2,(H,15,16)
InChIKeyFJSBKQREZQUSET-UHFFFAOYSA-N
XLogP2.56
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine (CID 47389989) is N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine is Fc1cccc(NCc2cccc3c2OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine?
The InChIKey is FJSBKQREZQUSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c14-11-5-2-6-12(16-11)15-7-9-3-1-4-10-13(9)18-8-17-10/h1-6H,7-8H2,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine?
N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine has a molecular weight of 246.24 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-6-fluoropyridin-2-amine is sourced from PubChem (CID 47389989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).