2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline

C15H14FNO3 — CID 43443888

IUPAC2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1COCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14FNO3/c16-12-2-3-13(17)11(6-12)8-18-7-10-1-4-14-15(5-10)20-9-19-14/h1-6H,7-9,17H2
InChIKeyALHJBIUHIFQWEI-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.85
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline

2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline (PubChem CID 43443888) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline
PubChem CID43443888
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1COCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14FNO3/c16-12-2-3-13(17)11(6-12)8-18-7-10-1-4-14-15(5-10)20-9-19-14/h1-6H,7-9,17H2
InChIKeyALHJBIUHIFQWEI-UHFFFAOYSA-N
XLogP2.85
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline with MolForge

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

Launch Full Analysis

Related Compounds

5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968
4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine
CID 62194277
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine
CID 102663487
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-2-pyridinyl]methanamine
CID 63889462
2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline
CID 115507284
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline
CID 66111745

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline (CID 43443888) is 2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline is Nc1ccc(F)cc1COCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline?
The InChIKey is ALHJBIUHIFQWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c16-12-2-3-13(17)11(6-12)8-18-7-10-1-4-14-15(5-10)20-9-19-14/h1-6H,7-9,17H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline?
2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline has a molecular weight of 275.28 g/mol, XLogP of 2.85, 4 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-ylmethoxymethyl)-4-fluoroaniline is sourced from PubChem (CID 43443888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).