methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate

C25H46F3NO3 — CID 151382246

IUPACmethyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate
SMILESCCC(CC)(CC)CCCCCCCCCOC(C1CCN(C(=O)OC)CC1)C(F)(F)F
InChIInChI=1S/C25H46F3NO3/c1-5-24(6-2,7-3)17-13-11-9-8-10-12-14-20-32-22(25(26,27)28)21-15-18-29(19-16-21)23(30)31-4/h21-22H,5-20H2,1-4H3
InChIKeyOSQWBGWWUZFDAW-UHFFFAOYSA-N
MW465.64 g/mol
LogP7.75
Rot. Bonds15

About methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate

methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate (PubChem CID 151382246) has the molecular formula C25H46F3NO3 and a molecular weight of 465.64 g/mol. Its IUPAC name is methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate
PubChem CID151382246
Molecular FormulaC25H46F3NO3
Molecular Weight465.64 g/mol
Exact Mass465.34
IUPAC Namemethyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate
SMILESCCC(CC)(CC)CCCCCCCCCOC(C1CCN(C(=O)OC)CC1)C(F)(F)F
InChIInChI=1S/C25H46F3NO3/c1-5-24(6-2,7-3)17-13-11-9-8-10-12-14-20-32-22(25(26,27)28)21-15-18-29(19-16-21)23(30)31-4/h21-22H,5-20H2,1-4H3
InChIKeyOSQWBGWWUZFDAW-UHFFFAOYSA-N
XLogP7.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate (CID 151382246) is methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate is CCC(CC)(CC)CCCCCCCCCOC(C1CCN(C(=O)OC)CC1)C(F)(F)F.
What is the InChIKey of methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate?
The InChIKey is OSQWBGWWUZFDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46F3NO3/c1-5-24(6-2,7-3)17-13-11-9-8-10-12-14-20-32-22(25(26,27)28)21-15-18-29(19-16-21)23(30)31-4/h21-22H,5-20H2,1-4H3.
What are the key properties of methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate?
methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate has a molecular weight of 465.64 g/mol, XLogP of 7.75, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(10,10-diethyldodecoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylate is sourced from PubChem (CID 151382246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).