2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane

C10H13F2NO2 — CID 155691970

IUPAC2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane
SMILESCC.Cc1ccc2c(c1N)OC(F)(F)O2
InChIInChI=1S/C8H7F2NO2.C2H6/c1-4-2-3-5-7(6(4)11)13-8(9,10)12-5;1-2/h2-3H,11H2,1H3;1-2H3
InChIKeyWQHFVXATSZSXEZ-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.92
Rot. Bonds

About 2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane

2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane (PubChem CID 155691970) has the molecular formula C10H13F2NO2 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane.

Molecular Properties

Compound Name2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane
PubChem CID155691970
Molecular FormulaC10H13F2NO2
Molecular Weight217.22 g/mol
Exact Mass217.09
IUPAC Name2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane
SMILESCC.Cc1ccc2c(c1N)OC(F)(F)O2
InChIInChI=1S/C8H7F2NO2.C2H6/c1-4-2-3-5-7(6(4)11)13-8(9,10)12-5;1-2/h2-3H,11H2,1H3;1-2H3
InChIKeyWQHFVXATSZSXEZ-UHFFFAOYSA-N
XLogP2.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.92
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 2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane?
The IUPAC name of 2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane (CID 155691970) is 2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane.
What is the SMILES notation for 2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane?
The canonical SMILES for 2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane is CC.Cc1ccc2c(c1N)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane?
The InChIKey is WQHFVXATSZSXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO2.C2H6/c1-4-2-3-5-7(6(4)11)13-8(9,10)12-5;1-2/h2-3H,11H2,1H3;1-2H3.
What are the key properties of 2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane?
2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane has a molecular weight of 217.22 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane is sourced from PubChem (CID 155691970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).