4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine

C9H15ClF3NO — CID 114682328

IUPAC4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine
SMILESCC1CN(CCOC(F)(F)F)CCC1Cl
InChIInChI=1S/C9H15ClF3NO/c1-7-6-14(3-2-8(7)10)4-5-15-9(11,12)13/h7-8H,2-6H2,1H3
InChIKeyKPLXLWPSGZYVSL-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.47
Rot. Bonds3

About 4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine

4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine (PubChem CID 114682328) has the molecular formula C9H15ClF3NO and a molecular weight of 245.67 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine.

Molecular Properties

Compound Name4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine
PubChem CID114682328
Molecular FormulaC9H15ClF3NO
Molecular Weight245.67 g/mol
Exact Mass245.08
IUPAC Name4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine
SMILESCC1CN(CCOC(F)(F)F)CCC1Cl
InChIInChI=1S/C9H15ClF3NO/c1-7-6-14(3-2-8(7)10)4-5-15-9(11,12)13/h7-8H,2-6H2,1H3
InChIKeyKPLXLWPSGZYVSL-UHFFFAOYSA-N
XLogP2.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine 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 4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine?
The IUPAC name of 4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine (CID 114682328) is 4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine.
What is the SMILES notation for 4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine?
The canonical SMILES for 4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine is CC1CN(CCOC(F)(F)F)CCC1Cl.
What is the InChIKey of 4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine?
The InChIKey is KPLXLWPSGZYVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO/c1-7-6-14(3-2-8(7)10)4-5-15-9(11,12)13/h7-8H,2-6H2,1H3.
What are the key properties of 4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine?
4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine has a molecular weight of 245.67 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-[2-(trifluoromethoxy)ethyl]piperidine is sourced from PubChem (CID 114682328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).