2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline

C14H12FNO2 — CID 107602794

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline
SMILESNc1c(F)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12FNO2/c15-11-3-1-2-10(14(11)16)9-4-5-12-13(8-9)18-7-6-17-12/h1-5,8H,6-7,16H2
InChIKeyIPKWANXZLFGESZ-UHFFFAOYSA-N
MW245.25 g/mol
LogP2.85
Rot. Bonds1

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline (PubChem CID 107602794) has the molecular formula C14H12FNO2 and a molecular weight of 245.25 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline
PubChem CID107602794
Molecular FormulaC14H12FNO2
Molecular Weight245.25 g/mol
Exact Mass245.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline
SMILESNc1c(F)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12FNO2/c15-11-3-1-2-10(14(11)16)9-4-5-12-13(8-9)18-7-6-17-12/h1-5,8H,6-7,16H2
InChIKeyIPKWANXZLFGESZ-UHFFFAOYSA-N
XLogP2.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline (CID 107602794) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline is Nc1c(F)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline?
The InChIKey is IPKWANXZLFGESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2/c15-11-3-1-2-10(14(11)16)9-4-5-12-13(8-9)18-7-6-17-12/h1-5,8H,6-7,16H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline has a molecular weight of 245.25 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline is sourced from PubChem (CID 107602794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).