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

C17H18F17NO — CID 130418398

IUPAC1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-3,5-bis(trifluoromethyl)piperidine
SMILESCC(OC(C)C(F)(C(F)N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C17H18F17NO/c1-6(36-7(2)13(21,22)10(18)16(29,30)31)12(20,17(32,33)34)11(19)35-4-8(14(23,24)25)3-9(5-35)15(26,27)28/h6-11H,3-5H2,1-2H3
InChIKeySXZYMMSQHXUIMY-UHFFFAOYSA-N
MW575.30 g/mol
LogP6.94
Rot. Bonds7

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

1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-3,5-bis(trifluoromethyl)piperidine (PubChem CID 130418398) has the molecular formula C17H18F17NO and a molecular weight of 575.30 g/mol. Its IUPAC name is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-3,5-bis(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-3,5-bis(trifluoromethyl)piperidine
PubChem CID130418398
Molecular FormulaC17H18F17NO
Molecular Weight575.30 g/mol
Exact Mass575.11
IUPAC Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-3,5-bis(trifluoromethyl)piperidine
SMILESCC(OC(C)C(F)(C(F)N1CC(C(F)(F)F)CC(C(F)(F)F)C1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C17H18F17NO/c1-6(36-7(2)13(21,22)10(18)16(29,30)31)12(20,17(32,33)34)11(19)35-4-8(14(23,24)25)3-9(5-35)15(26,27)28/h6-11H,3-5H2,1-2H3
InChIKeySXZYMMSQHXUIMY-UHFFFAOYSA-N
XLogP6.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.30
LogP ≤ 56.94
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]-3,5-bis(trifluoromethyl)piperidine?
The IUPAC name of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-3,5-bis(trifluoromethyl)piperidine (CID 130418398) is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-3,5-bis(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]-3,5-bis(trifluoromethyl)piperidine?
The canonical SMILES for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-3,5-bis(trifluoromethyl)piperidine is CC(OC(C)C(F)(C(F)N1CC(C(F)(F)F)CC(C(F)(F)F)C1)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]-3,5-bis(trifluoromethyl)piperidine?
The InChIKey is SXZYMMSQHXUIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F17NO/c1-6(36-7(2)13(21,22)10(18)16(29,30)31)12(20,17(32,33)34)11(19)35-4-8(14(23,24)25)3-9(5-35)15(26,27)28/h6-11H,3-5H2,1-2H3.
What are the key properties of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-3,5-bis(trifluoromethyl)piperidine?
1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-3,5-bis(trifluoromethyl)piperidine has a molecular weight of 575.30 g/mol, XLogP of 6.94, 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]-3,5-bis(trifluoromethyl)piperidine is sourced from PubChem (CID 130418398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).