2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline

C14H11F2NO3 — CID 115507284

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline
SMILESNc1c(F)cc(F)cc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11F2NO3/c15-9-4-10(16)14(17)13(5-9)18-6-8-1-2-11-12(3-8)20-7-19-11/h1-5H,6-7,17H2
InChIKeyXQWRLELYBVRJFA-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.85
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline

2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline (PubChem CID 115507284) has the molecular formula C14H11F2NO3 and a molecular weight of 279.24 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline
PubChem CID115507284
Molecular FormulaC14H11F2NO3
Molecular Weight279.24 g/mol
Exact Mass279.07
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline
SMILESNc1c(F)cc(F)cc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11F2NO3/c15-9-4-10(16)14(17)13(5-9)18-6-8-1-2-11-12(3-8)20-7-19-11/h1-5H,6-7,17H2
InChIKeyXQWRLELYBVRJFA-UHFFFAOYSA-N
XLogP2.85
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline
CID 66111745
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline
CID 43443888
4-(1,3-benzodioxol-5-ylmethoxy)pyridin-2-amine
CID 113368057
1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium
CID 7248527
2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 63092157
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
CID 62494738
2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
CID 28602236
1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine
CID 43189048
4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine
CID 63021904
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline (CID 115507284) is 2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline is Nc1c(F)cc(F)cc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline?
The InChIKey is XQWRLELYBVRJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3/c15-9-4-10(16)14(17)13(5-9)18-6-8-1-2-11-12(3-8)20-7-19-11/h1-5H,6-7,17H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline?
2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline has a molecular weight of 279.24 g/mol, XLogP of 2.85, 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-ylmethoxy)-4,6-difluoroaniline is sourced from PubChem (CID 115507284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).