2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine

C12H15F2NO2 — CID 43105752

IUPAC2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine
SMILESCC(C)C(C)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H15F2NO2/c1-7(2)8(3)15-9-4-5-10-11(6-9)17-12(13,14)16-10/h4-8,15H,1-3H3
InChIKeyPYZGDXANBXHFNG-UHFFFAOYSA-N
MW243.25 g/mol
LogP3.46
Rot. Bonds3

About 2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine

2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine (PubChem CID 43105752) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine
PubChem CID43105752
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine
SMILESCC(C)C(C)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H15F2NO2/c1-7(2)8(3)15-9-4-5-10-11(6-9)17-12(13,14)16-10/h4-8,15H,1-3H3
InChIKeyPYZGDXANBXHFNG-UHFFFAOYSA-N
XLogP3.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine (CID 43105752) is 2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine is CC(C)C(C)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine?
The InChIKey is PYZGDXANBXHFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-7(2)8(3)15-9-4-5-10-11(6-9)17-12(13,14)16-10/h4-8,15H,1-3H3.
What are the key properties of 2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine?
2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine has a molecular weight of 243.25 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(3-methylbutan-2-yl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43105752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).