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

C17H20F3NO2 — CID 70039295

IUPACtert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=CCN1
InChIInChI=1S/C17H20F3NO2/c1-16(2,3)23-15(22)14-10-12(8-9-21-14)11-4-6-13(7-5-11)17(18,19)20/h4-8,14,21H,9-10H2,1-3H3
InChIKeyIFTFYPNQRRURFZ-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.79
Rot. Bonds2

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

tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate (PubChem CID 70039295) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate
PubChem CID70039295
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Nametert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=CCN1
InChIInChI=1S/C17H20F3NO2/c1-16(2,3)23-15(22)14-10-12(8-9-21-14)11-4-6-13(7-5-11)17(18,19)20/h4-8,14,21H,9-10H2,1-3H3
InChIKeyIFTFYPNQRRURFZ-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate (CID 70039295) is tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate is CC(C)(C)OC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=CCN1.
What is the InChIKey of tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate?
The InChIKey is IFTFYPNQRRURFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-16(2,3)23-15(22)14-10-12(8-9-21-14)11-4-6-13(7-5-11)17(18,19)20/h4-8,14,21H,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate?
tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-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-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine-2-carboxylate is sourced from PubChem (CID 70039295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).