4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol

C20H17F5N2O2S — CID 87333626

IUPAC4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol
SMILESOc1cc(N2CCC(Oc3ccc(C(F)(F)C(F)(F)F)cc3)CC2)c2ncsc2c1
InChIInChI=1S/C20H17F5N2O2S/c21-19(22,20(23,24)25)12-1-3-14(4-2-12)29-15-5-7-27(8-6-15)16-9-13(28)10-17-18(16)26-11-30-17/h1-4,9-11,15,28H,5-8H2
InChIKeyLPQLBTHRTNIFLN-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.70
Rot. Bonds4

About 4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol

4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol (PubChem CID 87333626) has the molecular formula C20H17F5N2O2S and a molecular weight of 444.43 g/mol. Its IUPAC name is 4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol
PubChem CID87333626
Molecular FormulaC20H17F5N2O2S
Molecular Weight444.43 g/mol
Exact Mass444.09
IUPAC Name4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol
SMILESOc1cc(N2CCC(Oc3ccc(C(F)(F)C(F)(F)F)cc3)CC2)c2ncsc2c1
InChIInChI=1S/C20H17F5N2O2S/c21-19(22,20(23,24)25)12-1-3-14(4-2-12)29-15-5-7-27(8-6-15)16-9-13(28)10-17-18(16)26-11-30-17/h1-4,9-11,15,28H,5-8H2
InChIKeyLPQLBTHRTNIFLN-UHFFFAOYSA-N
XLogP5.70
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol?
The IUPAC name of 4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol (CID 87333626) is 4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol is Oc1cc(N2CCC(Oc3ccc(C(F)(F)C(F)(F)F)cc3)CC2)c2ncsc2c1.
What is the InChIKey of 4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol?
The InChIKey is LPQLBTHRTNIFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O2S/c21-19(22,20(23,24)25)12-1-3-14(4-2-12)29-15-5-7-27(8-6-15)16-9-13(28)10-17-18(16)26-11-30-17/h1-4,9-11,15,28H,5-8H2.
What are the key properties of 4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol?
4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol has a molecular weight of 444.43 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]piperidin-1-yl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 87333626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).