methyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate

C9H14F3NO2 — CID 175413181

IUPACmethyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c1-15-9(14)6-2-4-13(5-3-6)8(12)7(10)11/h6-8H,2-5H2,1H3
InChIKeyOKUPGJSMEZWHPE-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.43
Rot. Bonds3

About methyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate

methyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate (PubChem CID 175413181) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is methyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate
PubChem CID175413181
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Namemethyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c1-15-9(14)6-2-4-13(5-3-6)8(12)7(10)11/h6-8H,2-5H2,1H3
InChIKeyOKUPGJSMEZWHPE-UHFFFAOYSA-N
XLogP1.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-(1,2,2-trifluoroethyl)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-(1,2,2-trifluoroethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate (CID 175413181) is methyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(F)C(F)F)CC1.
What is the InChIKey of methyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate?
The InChIKey is OKUPGJSMEZWHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-15-9(14)6-2-4-13(5-3-6)8(12)7(10)11/h6-8H,2-5H2,1H3.
What are the key properties of methyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate?
methyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate has a molecular weight of 225.21 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,2,2-trifluoroethyl)piperidine-4-carboxylate is sourced from PubChem (CID 175413181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).