[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine

C14H12FNO3 — CID 43314084

IUPAC[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine
SMILESNCc1cc(F)ccc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12FNO3/c15-10-1-3-12(9(5-10)7-16)19-11-2-4-13-14(6-11)18-8-17-13/h1-6H,7-8,16H2
InChIKeyYIGYDQGRECBVHM-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.81
Rot. Bonds3

About [2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine

[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine (PubChem CID 43314084) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine
PubChem CID43314084
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine
SMILESNCc1cc(F)ccc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12FNO3/c15-10-1-3-12(9(5-10)7-16)19-11-2-4-13-14(6-11)18-8-17-13/h1-6H,7-8,16H2
InChIKeyYIGYDQGRECBVHM-UHFFFAOYSA-N
XLogP2.81
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine?
The IUPAC name of [2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine (CID 43314084) is [2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine?
The canonical SMILES for [2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine is NCc1cc(F)ccc1Oc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine?
The InChIKey is YIGYDQGRECBVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3/c15-10-1-3-12(9(5-10)7-16)19-11-2-4-13-14(6-11)18-8-17-13/h1-6H,7-8,16H2.
What are the key properties of [2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine?
[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine has a molecular weight of 261.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]methanamine is sourced from PubChem (CID 43314084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).