[(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate

C15H18F3NO2 — CID 66885907

IUPAC[(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCN(C)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F3NO2/c1-10(20)21-13-7-8-19(2)14(9-13)11-3-5-12(6-4-11)15(16,17)18/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyUCRSHXVARGIDGH-KGLIPLIRSA-N
MW301.31 g/mol
LogP3.40
Rot. Bonds2

About [(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate

[(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate (PubChem CID 66885907) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is [(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate
PubChem CID66885907
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name[(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCN(C)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F3NO2/c1-10(20)21-13-7-8-19(2)14(9-13)11-3-5-12(6-4-11)15(16,17)18/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyUCRSHXVARGIDGH-KGLIPLIRSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate 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 [(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate?
The IUPAC name of [(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate (CID 66885907) is [(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate.
What is the SMILES notation for [(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate?
The canonical SMILES for [(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate is CC(=O)O[C@@H]1CCN(C)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate?
The InChIKey is UCRSHXVARGIDGH-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10(20)21-13-7-8-19(2)14(9-13)11-3-5-12(6-4-11)15(16,17)18/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of [(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate?
[(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate has a molecular weight of 301.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] acetate is sourced from PubChem (CID 66885907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).