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

C12H10F2N2O2S — CID 115917312

IUPAC2,2-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1ccc2c(c1)OC(F)(F)O2)c1cncs1
InChIInChI=1S/C12H10F2N2O2S/c1-7(11-5-15-6-19-11)16-8-2-3-9-10(4-8)18-12(13,14)17-9/h2-7,16H,1H3
InChIKeyYIDVCMOYIWFCID-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.64
Rot. Bonds3

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

2,2-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 115917312) 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-5-yl)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzodioxol-5-amine
PubChem CID115917312
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name2,2-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1ccc2c(c1)OC(F)(F)O2)c1cncs1
InChIInChI=1S/C12H10F2N2O2S/c1-7(11-5-15-6-19-11)16-8-2-3-9-10(4-8)18-12(13,14)17-9/h2-7,16H,1H3
InChIKeyYIDVCMOYIWFCID-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzodioxol-5-amine (CID 115917312) is 2,2-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzodioxol-5-amine is CC(Nc1ccc2c(c1)OC(F)(F)O2)c1cncs1.
What is the InChIKey of 2,2-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is YIDVCMOYIWFCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c1-7(11-5-15-6-19-11)16-8-2-3-9-10(4-8)18-12(13,14)17-9/h2-7,16H,1H3.
What are the key properties of 2,2-difluoro-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzodioxol-5-amine?
2,2-difluoro-N-[1-(1,3-thiazol-5-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-5-yl)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 115917312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).