4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one

C20H17F5N2O2S — CID 87333603

IUPAC4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCC(Oc4ccccc4C(F)(F)C(F)(F)F)CC3)cccc2s1
InChIInChI=1S/C20H17F5N2O2S/c21-19(22,20(23,24)25)13-4-1-2-6-15(13)29-12-8-10-27(11-9-12)14-5-3-7-16-17(14)26-18(28)30-16/h1-7,12H,8-11H2,(H,26,28)
InChIKeyCAIAIMPYZNROQW-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.29
Rot. Bonds4

About 4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one

4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 87333603) has the molecular formula C20H17F5N2O2S and a molecular weight of 444.43 g/mol. Its IUPAC name is 4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
PubChem CID87333603
Molecular FormulaC20H17F5N2O2S
Molecular Weight444.43 g/mol
Exact Mass444.09
IUPAC Name4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(N3CCC(Oc4ccccc4C(F)(F)C(F)(F)F)CC3)cccc2s1
InChIInChI=1S/C20H17F5N2O2S/c21-19(22,20(23,24)25)13-4-1-2-6-15(13)29-12-8-10-27(11-9-12)14-5-3-7-16-17(14)26-18(28)30-16/h1-7,12H,8-11H2,(H,26,28)
InChIKeyCAIAIMPYZNROQW-UHFFFAOYSA-N
XLogP5.29
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.29
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 4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one (CID 87333603) is 4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(N3CCC(Oc4ccccc4C(F)(F)C(F)(F)F)CC3)cccc2s1.
What is the InChIKey of 4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is CAIAIMPYZNROQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O2S/c21-19(22,20(23,24)25)13-4-1-2-6-15(13)29-12-8-10-27(11-9-12)14-5-3-7-16-17(14)26-18(28)30-16/h1-7,12H,8-11H2,(H,26,28).
What are the key properties of 4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one?
4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 444.43 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 87333603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).