2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine

C12H10F2N2O2S — CID 64988087

IUPAC2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1ccc2c(c1)OC(F)(F)O2)c1nccs1
InChIInChI=1S/C12H10F2N2O2S/c1-7(11-15-4-5-19-11)16-8-2-3-9-10(6-8)18-12(13,14)17-9/h2-7,16H,1H3
InChIKeyZRCBTPBTEGMTLG-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.64
Rot. Bonds3

About 2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine

2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 64988087) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
PubChem CID64988087
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1ccc2c(c1)OC(F)(F)O2)c1nccs1
InChIInChI=1S/C12H10F2N2O2S/c1-7(11-15-4-5-19-11)16-8-2-3-9-10(6-8)18-12(13,14)17-9/h2-7,16H,1H3
InChIKeyZRCBTPBTEGMTLG-UHFFFAOYSA-N
XLogP3.64
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine (CID 64988087) is 2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine is CC(Nc1ccc2c(c1)OC(F)(F)O2)c1nccs1.
What is the InChIKey of 2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is ZRCBTPBTEGMTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c1-7(11-15-4-5-19-11)16-8-2-3-9-10(6-8)18-12(13,14)17-9/h2-7,16H,1H3.
What are the key properties of 2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine?
2,2-difluoro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 284.29 g/mol, XLogP of 3.64, 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-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 64988087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).