1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine

C19H31F10N3O2 — CID 90801681

IUPAC1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine
SMILESCCOC(F)(F)C(F)(F)C(F)(F)N1CCC(C)CC1.COC(F)(F)C(F)(F)N1CCN(C)CC1
InChIInChI=1S/C11H17F6NO.C8H14F4N2O/c1-3-19-11(16,17)9(12,13)10(14,15)18-6-4-8(2)5-7-18;1-13-3-5-14(6-4-13)7(9,10)8(11,12)15-2/h8H,3-7H2,1-2H3;3-6H2,1-2H3
InChIKeyGPXKAXIZTFHIMP-UHFFFAOYSA-N
MW523.46 g/mol
LogP4.64
Rot. Bonds8

About 1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine

1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine (PubChem CID 90801681) has the molecular formula C19H31F10N3O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine.

Molecular Properties

Compound Name1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine
PubChem CID90801681
Molecular FormulaC19H31F10N3O2
Molecular Weight523.46 g/mol
Exact Mass523.23
IUPAC Name1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine
SMILESCCOC(F)(F)C(F)(F)C(F)(F)N1CCC(C)CC1.COC(F)(F)C(F)(F)N1CCN(C)CC1
InChIInChI=1S/C11H17F6NO.C8H14F4N2O/c1-3-19-11(16,17)9(12,13)10(14,15)18-6-4-8(2)5-7-18;1-13-3-5-14(6-4-13)7(9,10)8(11,12)15-2/h8H,3-7H2,1-2H3;3-6H2,1-2H3
InChIKeyGPXKAXIZTFHIMP-UHFFFAOYSA-N
XLogP4.64
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine?
The IUPAC name of 1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine (CID 90801681) is 1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine.
What is the SMILES notation for 1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine?
The canonical SMILES for 1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine is CCOC(F)(F)C(F)(F)C(F)(F)N1CCC(C)CC1.COC(F)(F)C(F)(F)N1CCN(C)CC1.
What is the InChIKey of 1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine?
The InChIKey is GPXKAXIZTFHIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F6NO.C8H14F4N2O/c1-3-19-11(16,17)9(12,13)10(14,15)18-6-4-8(2)5-7-18;1-13-3-5-14(6-4-13)7(9,10)8(11,12)15-2/h8H,3-7H2,1-2H3;3-6H2,1-2H3.
What are the key properties of 1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine?
1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine has a molecular weight of 523.46 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-1,1,2,2,3,3-hexafluoropropyl)-4-methylpiperidine;1-methyl-4-(1,1,2,2-tetrafluoro-2-methoxyethyl)piperazine is sourced from PubChem (CID 90801681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).