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

C16H18F15NO — CID 130418393

IUPAC1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C16H18F15NO/c1-6(12(19,20)10(17)16(29,30)31)33-7(2)13(21,22)11(18)32-4-8(14(23,24)25)3-9(5-32)15(26,27)28/h6-11H,3-5H2,1-2H3
InChIKeySFVGFPKGAKEPFY-UHFFFAOYSA-N
MW525.30 g/mol
LogP6.31
Rot. Bonds7

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

1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine (PubChem CID 130418393) has the molecular formula C16H18F15NO and a molecular weight of 525.30 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine
PubChem CID130418393
Molecular FormulaC16H18F15NO
Molecular Weight525.30 g/mol
Exact Mass525.11
IUPAC Name1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CC(C(F)(F)F)CC(C(F)(F)F)C1
InChIInChI=1S/C16H18F15NO/c1-6(12(19,20)10(17)16(29,30)31)33-7(2)13(21,22)11(18)32-4-8(14(23,24)25)3-9(5-32)15(26,27)28/h6-11H,3-5H2,1-2H3
InChIKeySFVGFPKGAKEPFY-UHFFFAOYSA-N
XLogP6.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.30
LogP ≤ 56.31
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-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine?
The IUPAC name of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine (CID 130418393) is 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine?
The canonical SMILES for 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine is CC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CC(C(F)(F)F)CC(C(F)(F)F)C1.
What is the InChIKey of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine?
The InChIKey is SFVGFPKGAKEPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F15NO/c1-6(12(19,20)10(17)16(29,30)31)33-7(2)13(21,22)11(18)32-4-8(14(23,24)25)3-9(5-32)15(26,27)28/h6-11H,3-5H2,1-2H3.
What are the key properties of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine?
1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine has a molecular weight of 525.30 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-3,5-bis(trifluoromethyl)piperidine is sourced from PubChem (CID 130418393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).