4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline

C13H9F2NO2 — CID 23626449

IUPAC4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline
SMILESNc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C13H9F2NO2/c14-13(15)17-11-6-3-9(7-12(11)18-13)8-1-4-10(16)5-2-8/h1-7H,16H2
InChIKeyMLHAMTAJMMRYGP-UHFFFAOYSA-N
MW249.22 g/mol
LogP3.26
Rot. Bonds1

About 4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline

4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline (PubChem CID 23626449) has the molecular formula C13H9F2NO2 and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline
PubChem CID23626449
Molecular FormulaC13H9F2NO2
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline
SMILESNc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C13H9F2NO2/c14-13(15)17-11-6-3-9(7-12(11)18-13)8-1-4-10(16)5-2-8/h1-7H,16H2
InChIKeyMLHAMTAJMMRYGP-UHFFFAOYSA-N
XLogP3.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline (CID 23626449) is 4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline is Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline?
The InChIKey is MLHAMTAJMMRYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2/c14-13(15)17-11-6-3-9(7-12(11)18-13)8-1-4-10(16)5-2-8/h1-7H,16H2.
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline?
4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline has a molecular weight of 249.22 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)aniline is sourced from PubChem (CID 23626449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).