2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole

C15H4F17NO2S — CID 154179611

IUPAC2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole
SMILESFC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C15H4F17NO2S/c16-8(11(20,21)22,7-33-5-3-1-2-4-6(5)36-7)34-15(31,32)10(19,13(26,27)28)35-14(29,30)9(17,18)12(23,24)25/h1-4H
InChIKeyIBCDMWGWGRYPAS-UHFFFAOYSA-N
MW585.24 g/mol
LogP7.63
Rot. Bonds7

About 2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole

2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole (PubChem CID 154179611) has the molecular formula C15H4F17NO2S and a molecular weight of 585.24 g/mol. Its IUPAC name is 2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole
PubChem CID154179611
Molecular FormulaC15H4F17NO2S
Molecular Weight585.24 g/mol
Exact Mass584.97
IUPAC Name2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole
SMILESFC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C15H4F17NO2S/c16-8(11(20,21)22,7-33-5-3-1-2-4-6(5)36-7)34-15(31,32)10(19,13(26,27)28)35-14(29,30)9(17,18)12(23,24)25/h1-4H
InChIKeyIBCDMWGWGRYPAS-UHFFFAOYSA-N
XLogP7.63
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.24
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole (CID 154179611) is 2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole is FC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1nc2ccccc2s1.
What is the InChIKey of 2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole?
The InChIKey is IBCDMWGWGRYPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4F17NO2S/c16-8(11(20,21)22,7-33-5-3-1-2-4-6(5)36-7)34-15(31,32)10(19,13(26,27)28)35-14(29,30)9(17,18)12(23,24)25/h1-4H.
What are the key properties of 2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole?
2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole has a molecular weight of 585.24 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 154179611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).