3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol

C9H7F2NOS — CID 84680908

IUPAC3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol
SMILESCC(F)(F)c1nsc2c(O)cccc12
InChIInChI=1S/C9H7F2NOS/c1-9(10,11)8-5-3-2-4-6(13)7(5)14-12-8/h2-4,13H,1H3
InChIKeyNBYJZNAGHVKKCK-UHFFFAOYSA-N
MW215.22 g/mol
LogP3.11
Rot. Bonds1

About 3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol

3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol (PubChem CID 84680908) has the molecular formula C9H7F2NOS and a molecular weight of 215.22 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol
PubChem CID84680908
Molecular FormulaC9H7F2NOS
Molecular Weight215.22 g/mol
Exact Mass215.02
IUPAC Name3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol
SMILESCC(F)(F)c1nsc2c(O)cccc12
InChIInChI=1S/C9H7F2NOS/c1-9(10,11)8-5-3-2-4-6(13)7(5)14-12-8/h2-4,13H,1H3
InChIKeyNBYJZNAGHVKKCK-UHFFFAOYSA-N
XLogP3.11
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol?
The IUPAC name of 3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol (CID 84680908) is 3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol?
The canonical SMILES for 3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol is CC(F)(F)c1nsc2c(O)cccc12.
What is the InChIKey of 3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol?
The InChIKey is NBYJZNAGHVKKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NOS/c1-9(10,11)8-5-3-2-4-6(13)7(5)14-12-8/h2-4,13H,1H3.
What are the key properties of 3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol?
3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol has a molecular weight of 215.22 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1,2-benzothiazol-7-ol is sourced from PubChem (CID 84680908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).