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

C16H19F14NO — CID 130418400

IUPAC1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperidine
SMILESCC(OC(C)C(F)(C(F)N1CCC(C(F)(F)F)CC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C16H19F14NO/c1-7(32-8(2)13(20,21)10(17)15(25,26)27)12(19,16(28,29)30)11(18)31-5-3-9(4-6-31)14(22,23)24/h7-11H,3-6H2,1-2H3
InChIKeyBHUXZEGNJPGGMF-UHFFFAOYSA-N
MW507.31 g/mol
LogP6.16
Rot. Bonds7

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

1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperidine (PubChem CID 130418400) has the molecular formula C16H19F14NO and a molecular weight of 507.31 g/mol. Its IUPAC name is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperidine
PubChem CID130418400
Molecular FormulaC16H19F14NO
Molecular Weight507.31 g/mol
Exact Mass507.12
IUPAC Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperidine
SMILESCC(OC(C)C(F)(C(F)N1CCC(C(F)(F)F)CC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C16H19F14NO/c1-7(32-8(2)13(20,21)10(17)15(25,26)27)12(19,16(28,29)30)11(18)31-5-3-9(4-6-31)14(22,23)24/h7-11H,3-6H2,1-2H3
InChIKeyBHUXZEGNJPGGMF-UHFFFAOYSA-N
XLogP6.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.31
LogP ≤ 56.16
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]-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperidine (CID 130418400) is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperidine is CC(OC(C)C(F)(C(F)N1CCC(C(F)(F)F)CC1)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]-4-(trifluoromethyl)piperidine?
The InChIKey is BHUXZEGNJPGGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F14NO/c1-7(32-8(2)13(20,21)10(17)15(25,26)27)12(19,16(28,29)30)11(18)31-5-3-9(4-6-31)14(22,23)24/h7-11H,3-6H2,1-2H3.
What are the key properties of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperidine?
1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperidine has a molecular weight of 507.31 g/mol, XLogP of 6.16, 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]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 130418400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).