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

C21H19F5N2OS — CID 87333464

IUPAC4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol
SMILESOc1cc(N2CCC(Cc3ccc(C(F)(F)C(F)(F)F)cc3)CC2)c2ncsc2c1
InChIInChI=1S/C21H19F5N2OS/c22-20(23,21(24,25)26)15-3-1-13(2-4-15)9-14-5-7-28(8-6-14)17-10-16(29)11-18-19(17)27-12-30-18/h1-4,10-12,14,29H,5-9H2
InChIKeyHCXLYACEEMEFEX-UHFFFAOYSA-N
MW442.45 g/mol
LogP6.12
Rot. Bonds4

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

4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol (PubChem CID 87333464) has the molecular formula C21H19F5N2OS and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol
PubChem CID87333464
Molecular FormulaC21H19F5N2OS
Molecular Weight442.45 g/mol
Exact Mass442.11
IUPAC Name4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol
SMILESOc1cc(N2CCC(Cc3ccc(C(F)(F)C(F)(F)F)cc3)CC2)c2ncsc2c1
InChIInChI=1S/C21H19F5N2OS/c22-20(23,21(24,25)26)15-3-1-13(2-4-15)9-14-5-7-28(8-6-14)17-10-16(29)11-18-19(17)27-12-30-18/h1-4,10-12,14,29H,5-9H2
InChIKeyHCXLYACEEMEFEX-UHFFFAOYSA-N
XLogP6.12
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 56.12
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-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol?
The IUPAC name of 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol (CID 87333464) is 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol is Oc1cc(N2CCC(Cc3ccc(C(F)(F)C(F)(F)F)cc3)CC2)c2ncsc2c1.
What is the InChIKey of 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol?
The InChIKey is HCXLYACEEMEFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2OS/c22-20(23,21(24,25)26)15-3-1-13(2-4-15)9-14-5-7-28(8-6-14)17-10-16(29)11-18-19(17)27-12-30-18/h1-4,10-12,14,29H,5-9H2.
What are the key properties of 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol?
4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol has a molecular weight of 442.45 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 87333464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).