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

C11H18F3NO3 — CID 55177377

IUPAC4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c1-10(9(16)17)2-4-15(5-3-10)6-7-18-8-11(12,13)14/h2-8H2,1H3,(H,16,17)
InChIKeySXMOXDYRNIOVTR-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.75
Rot. Bonds5

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

4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid (PubChem CID 55177377) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid
PubChem CID55177377
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c1-10(9(16)17)2-4-15(5-3-10)6-7-18-8-11(12,13)14/h2-8H2,1H3,(H,16,17)
InChIKeySXMOXDYRNIOVTR-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
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 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid (CID 55177377) is 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid?
The InChIKey is SXMOXDYRNIOVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-10(9(16)17)2-4-15(5-3-10)6-7-18-8-11(12,13)14/h2-8H2,1H3,(H,16,17).
What are the key properties of 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid?
4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 55177377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).