methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate

C11H18F3NO3 — CID 61328340

IUPACmethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c1-17-10(16)9-2-4-15(5-3-9)6-7-18-8-11(12,13)14/h9H,2-8H2,1H3
InChIKeyPDLSYKLJRGCMEK-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.45
Rot. Bonds5

About methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate

methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate (PubChem CID 61328340) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate
PubChem CID61328340
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namemethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c1-17-10(16)9-2-4-15(5-3-9)6-7-18-8-11(12,13)14/h9H,2-8H2,1H3
InChIKeyPDLSYKLJRGCMEK-UHFFFAOYSA-N
XLogP1.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate (CID 61328340) is methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate?
The InChIKey is PDLSYKLJRGCMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-17-10(16)9-2-4-15(5-3-9)6-7-18-8-11(12,13)14/h9H,2-8H2,1H3.
What are the key properties of methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate?
methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 61328340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).