tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate

C19H24F3NO2 — CID 134385736

IUPACtert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H24F3NO2/c1-18(2,3)25-17(24)23-11-9-14(10-12-23)7-8-15-5-4-6-16(13-15)19(20,21)22/h4-8,13-14H,9-12H2,1-3H3/b8-7+
InChIKeyXNRKSNISJPDBRO-BQYQJAHWSA-N
MW355.40 g/mol
LogP5.37
Rot. Bonds2

About tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate (PubChem CID 134385736) has the molecular formula C19H24F3NO2 and a molecular weight of 355.40 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate
PubChem CID134385736
Molecular FormulaC19H24F3NO2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Nametert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H24F3NO2/c1-18(2,3)25-17(24)23-11-9-14(10-12-23)7-8-15-5-4-6-16(13-15)19(20,21)22/h4-8,13-14H,9-12H2,1-3H3/b8-7+
InChIKeyXNRKSNISJPDBRO-BQYQJAHWSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate (CID 134385736) is tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate?
The InChIKey is XNRKSNISJPDBRO-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H24F3NO2/c1-18(2,3)25-17(24)23-11-9-14(10-12-23)7-8-15-5-4-6-16(13-15)19(20,21)22/h4-8,13-14H,9-12H2,1-3H3/b8-7+.
What are the key properties of tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate has a molecular weight of 355.40 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 134385736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).