tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate

C17H20F3NO2 — CID 22266248

IUPACtert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C=C(c2ccccc2C(F)(F)F)CCN1
InChIInChI=1S/C17H20F3NO2/c1-16(2,3)23-15(22)14-10-11(8-9-21-14)12-6-4-5-7-13(12)17(18,19)20/h4-7,10,14,21H,8-9H2,1-3H3
InChIKeyQRFYQYKBRYKZNW-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.79
Rot. Bonds2

About tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate

tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate (PubChem CID 22266248) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate
PubChem CID22266248
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Nametert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C=C(c2ccccc2C(F)(F)F)CCN1
InChIInChI=1S/C17H20F3NO2/c1-16(2,3)23-15(22)14-10-11(8-9-21-14)12-6-4-5-7-13(12)17(18,19)20/h4-7,10,14,21H,8-9H2,1-3H3
InChIKeyQRFYQYKBRYKZNW-UHFFFAOYSA-N
XLogP3.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-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 tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate?
The IUPAC name of tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate (CID 22266248) is tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate is CC(C)(C)OC(=O)C1C=C(c2ccccc2C(F)(F)F)CCN1.
What is the InChIKey of tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate?
The InChIKey is QRFYQYKBRYKZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-16(2,3)23-15(22)14-10-11(8-9-21-14)12-6-4-5-7-13(12)17(18,19)20/h4-7,10,14,21H,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate?
tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate has a molecular weight of 327.35 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-6-carboxylate is sourced from PubChem (CID 22266248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).