2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine

C11H8F2N2O2S — CID 55249881

IUPAC2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCc3nccs3)cc2O1
InChIInChI=1S/C11H8F2N2O2S/c12-11(13)16-8-2-1-7(5-9(8)17-11)15-6-10-14-3-4-18-10/h1-5,15H,6H2
InChIKeyHERZDEMTZPVETQ-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.08
Rot. Bonds3

About 2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine

2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 55249881) has the molecular formula C11H8F2N2O2S and a molecular weight of 270.26 g/mol. Its IUPAC name is 2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID55249881
Molecular FormulaC11H8F2N2O2S
Molecular Weight270.26 g/mol
Exact Mass270.03
IUPAC Name2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCc3nccs3)cc2O1
InChIInChI=1S/C11H8F2N2O2S/c12-11(13)16-8-2-1-7(5-9(8)17-11)15-6-10-14-3-4-18-10/h1-5,15H,6H2
InChIKeyHERZDEMTZPVETQ-UHFFFAOYSA-N
XLogP3.08
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine (CID 55249881) is 2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine is FC1(F)Oc2ccc(NCc3nccs3)cc2O1.
What is the InChIKey of 2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is HERZDEMTZPVETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2S/c12-11(13)16-8-2-1-7(5-9(8)17-11)15-6-10-14-3-4-18-10/h1-5,15H,6H2.
What are the key properties of 2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine?
2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 270.26 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(1,3-thiazol-2-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 55249881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).