2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C11H13F4NO2S — CID 103476123

IUPAC2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(COCC(F)(F)C(F)F)sc21
InChIInChI=1S/C11H13F4NO2S/c12-10(13)11(14,15)5-18-4-8-16-6-2-1-3-7(17)9(6)19-8/h7,10,17H,1-5H2
InChIKeyYSAWAYFMZUDQBK-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.93
Rot. Bonds5

About 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 103476123) has the molecular formula C11H13F4NO2S and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID103476123
Molecular FormulaC11H13F4NO2S
Molecular Weight299.29 g/mol
Exact Mass299.06
IUPAC Name2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(COCC(F)(F)C(F)F)sc21
InChIInChI=1S/C11H13F4NO2S/c12-10(13)11(14,15)5-18-4-8-16-6-2-1-3-7(17)9(6)19-8/h7,10,17H,1-5H2
InChIKeyYSAWAYFMZUDQBK-UHFFFAOYSA-N
XLogP2.93
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 103476123) is 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is OC1CCCc2nc(COCC(F)(F)C(F)F)sc21.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is YSAWAYFMZUDQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO2S/c12-10(13)11(14,15)5-18-4-8-16-6-2-1-3-7(17)9(6)19-8/h7,10,17H,1-5H2.
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 299.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 103476123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).