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

C15H19F12NO — CID 130418388

IUPAC1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H19F12NO/c1-7(12(18,19)10(16)15(25,26)27)29-8(2)13(20,21)11(17)28-5-3-9(4-6-28)14(22,23)24/h7-11H,3-6H2,1-2H3
InChIKeyOKYAMEFXZJTFGN-UHFFFAOYSA-N
MW457.30 g/mol
LogP5.52
Rot. Bonds7

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

1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine (PubChem CID 130418388) has the molecular formula C15H19F12NO and a molecular weight of 457.30 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine
PubChem CID130418388
Molecular FormulaC15H19F12NO
Molecular Weight457.30 g/mol
Exact Mass457.13
IUPAC Name1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H19F12NO/c1-7(12(18,19)10(16)15(25,26)27)29-8(2)13(20,21)11(17)28-5-3-9(4-6-28)14(22,23)24/h7-11H,3-6H2,1-2H3
InChIKeyOKYAMEFXZJTFGN-UHFFFAOYSA-N
XLogP5.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.30
LogP ≤ 55.52
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]-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine (CID 130418388) is 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine is CC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine?
The InChIKey is OKYAMEFXZJTFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F12NO/c1-7(12(18,19)10(16)15(25,26)27)29-8(2)13(20,21)11(17)28-5-3-9(4-6-28)14(22,23)24/h7-11H,3-6H2,1-2H3.
What are the key properties of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine?
1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine has a molecular weight of 457.30 g/mol, XLogP of 5.52, 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]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 130418388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).