1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine

C13H16F11NO — CID 130418431

IUPAC1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine
SMILESFC(C(F)(F)F)C(F)(F)COCC(F)(C(F)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H16F11NO/c14-8(12(19,20)21)11(17,18)7-26-6-10(16,13(22,23)24)9(15)25-4-2-1-3-5-25/h8-9H,1-7H2
InChIKeyLLNBNWYQULDYTM-UHFFFAOYSA-N
MW411.26 g/mol
LogP4.59
Rot. Bonds7

About 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine

1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine (PubChem CID 130418431) has the molecular formula C13H16F11NO and a molecular weight of 411.26 g/mol. Its IUPAC name is 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine.

Molecular Properties

Compound Name1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine
PubChem CID130418431
Molecular FormulaC13H16F11NO
Molecular Weight411.26 g/mol
Exact Mass411.11
IUPAC Name1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine
SMILESFC(C(F)(F)F)C(F)(F)COCC(F)(C(F)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H16F11NO/c14-8(12(19,20)21)11(17,18)7-26-6-10(16,13(22,23)24)9(15)25-4-2-1-3-5-25/h8-9H,1-7H2
InChIKeyLLNBNWYQULDYTM-UHFFFAOYSA-N
XLogP4.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.59
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-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine?
The IUPAC name of 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine (CID 130418431) is 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine.
What is the SMILES notation for 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine?
The canonical SMILES for 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine is FC(C(F)(F)F)C(F)(F)COCC(F)(C(F)N1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine?
The InChIKey is LLNBNWYQULDYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F11NO/c14-8(12(19,20)21)11(17,18)7-26-6-10(16,13(22,23)24)9(15)25-4-2-1-3-5-25/h8-9H,1-7H2.
What are the key properties of 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine?
1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine has a molecular weight of 411.26 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperidine is sourced from PubChem (CID 130418431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).