1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine

C15H20F11NO — CID 130418399

IUPAC1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine
SMILESCC(OC(C)C(F)(C(F)N1CCCCC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C15H20F11NO/c1-8(28-9(2)13(19,20)10(16)14(21,22)23)12(18,15(24,25)26)11(17)27-6-4-3-5-7-27/h8-11H,3-7H2,1-2H3
InChIKeyUGWGRKXQXYZVRS-UHFFFAOYSA-N
MW439.31 g/mol
LogP5.37
Rot. Bonds7

About 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine

1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine (PubChem CID 130418399) has the molecular formula C15H20F11NO and a molecular weight of 439.31 g/mol. Its IUPAC name is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine.

Molecular Properties

Compound Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine
PubChem CID130418399
Molecular FormulaC15H20F11NO
Molecular Weight439.31 g/mol
Exact Mass439.14
IUPAC Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine
SMILESCC(OC(C)C(F)(C(F)N1CCCCC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C15H20F11NO/c1-8(28-9(2)13(19,20)10(16)14(21,22)23)12(18,15(24,25)26)11(17)27-6-4-3-5-7-27/h8-11H,3-7H2,1-2H3
InChIKeyUGWGRKXQXYZVRS-UHFFFAOYSA-N
XLogP5.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine?
The IUPAC name of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine (CID 130418399) is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine.
What is the SMILES notation for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine?
The canonical SMILES for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine is CC(OC(C)C(F)(C(F)N1CCCCC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine?
The InChIKey is UGWGRKXQXYZVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F11NO/c1-8(28-9(2)13(19,20)10(16)14(21,22)23)12(18,15(24,25)26)11(17)27-6-4-3-5-7-27/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine?
1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine has a molecular weight of 439.31 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine is sourced from PubChem (CID 130418399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).