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

C13H20F7NO — CID 130418416

IUPAC1-[1,2,2-trifluoro-3-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine
SMILESCC(CF)OC(C)C(F)(F)C(F)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H20F7NO/c1-8(7-14)22-9(2)12(16,17)11(15)21-5-3-10(4-6-21)13(18,19)20/h8-11H,3-7H2,1-2H3
InChIKeyGLNPFOULCFXZES-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.95
Rot. Bonds6

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

1-[1,2,2-trifluoro-3-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine (PubChem CID 130418416) has the molecular formula C13H20F7NO and a molecular weight of 339.30 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-3-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[1,2,2-trifluoro-3-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine
PubChem CID130418416
Molecular FormulaC13H20F7NO
Molecular Weight339.30 g/mol
Exact Mass339.14
IUPAC Name1-[1,2,2-trifluoro-3-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine
SMILESCC(CF)OC(C)C(F)(F)C(F)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H20F7NO/c1-8(7-14)22-9(2)12(16,17)11(15)21-5-3-10(4-6-21)13(18,19)20/h8-11H,3-7H2,1-2H3
InChIKeyGLNPFOULCFXZES-UHFFFAOYSA-N
XLogP3.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.95
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-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[1,2,2-trifluoro-3-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine (CID 130418416) is 1-[1,2,2-trifluoro-3-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[1,2,2-trifluoro-3-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[1,2,2-trifluoro-3-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine is CC(CF)OC(C)C(F)(F)C(F)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[1,2,2-trifluoro-3-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine?
The InChIKey is GLNPFOULCFXZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F7NO/c1-8(7-14)22-9(2)12(16,17)11(15)21-5-3-10(4-6-21)13(18,19)20/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-[1,2,2-trifluoro-3-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine?
1-[1,2,2-trifluoro-3-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine has a molecular weight of 339.30 g/mol, XLogP of 3.95, 6 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-(1-fluoropropan-2-yloxy)butyl]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 130418416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).