tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate

C19H26F3NO2S — CID 59447278

IUPACtert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate
SMILESCC(Sc1cccc(C(F)(F)F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26F3NO2S/c1-13(26-16-7-5-6-15(12-16)19(20,21)22)14-8-10-23(11-9-14)17(24)25-18(2,3)4/h5-7,12-14H,8-11H2,1-4H3
InChIKeyQNEXXQJRSDMGMN-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.83
Rot. Bonds3

About tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate

tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate (PubChem CID 59447278) has the molecular formula C19H26F3NO2S and a molecular weight of 389.48 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate
PubChem CID59447278
Molecular FormulaC19H26F3NO2S
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Nametert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate
SMILESCC(Sc1cccc(C(F)(F)F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26F3NO2S/c1-13(26-16-7-5-6-15(12-16)19(20,21)22)14-8-10-23(11-9-14)17(24)25-18(2,3)4/h5-7,12-14H,8-11H2,1-4H3
InChIKeyQNEXXQJRSDMGMN-UHFFFAOYSA-N
XLogP5.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate (CID 59447278) is tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate is CC(Sc1cccc(C(F)(F)F)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate?
The InChIKey is QNEXXQJRSDMGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2S/c1-13(26-16-7-5-6-15(12-16)19(20,21)22)14-8-10-23(11-9-14)17(24)25-18(2,3)4/h5-7,12-14H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59447278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).