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

C19H26F3NO2S — CID 58348257

IUPACtert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate
SMILESCC(Sc1cccc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26F3NO2S/c1-13(26-16-9-5-8-15(11-16)19(20,21)22)14-7-6-10-23(12-14)17(24)25-18(2,3)4/h5,8-9,11,13-14H,6-7,10,12H2,1-4H3
InChIKeyZIENVDHEYSERQJ-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.83
Rot. Bonds3

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

tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate (PubChem CID 58348257) has the molecular formula C19H26F3NO2S and a molecular weight of 389.48 g/mol. Its IUPAC name is tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate
PubChem CID58348257
Molecular FormulaC19H26F3NO2S
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Nametert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate
SMILESCC(Sc1cccc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26F3NO2S/c1-13(26-16-9-5-8-15(11-16)19(20,21)22)14-7-6-10-23(12-14)17(24)25-18(2,3)4/h5,8-9,11,13-14H,6-7,10,12H2,1-4H3
InChIKeyZIENVDHEYSERQJ-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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Related Compounds

Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547
2-(4-Methylphenyl)sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 2746770
Tert-butyl 4-(phenylthio)piperidine-1-carboxylate
CID 10589836
tert-Butyl 4-(2-(phenylsulfonyl)ethyl)piperidine-1-carboxylate
CID 23557498
2-[3-(Trifluoromethyl)phenyl]sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 2746771
Tert-butyl 4-[2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfinyl]ethyl]piperidine-1-carboxylate
CID 9892277
Tert-butyl 4-[2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfanyl]ethyl]piperidine-1-carboxylate
CID 9913297
4-[3-(Trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
CID 10688636
tert-Butyl 4-((4-fluorophenyl)thio)piperidine-1-carboxylate
CID 10881491
Tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate
CID 11695564
tert-butyl 4-[(E)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]but-3-enyl]piperidine-1-carboxylate
CID 16035972
tert-butyl 4-[(E)-4-(3-fluoro-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
CID 16035973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate (CID 58348257) is tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate is CC(Sc1cccc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate?
The InChIKey is ZIENVDHEYSERQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2S/c1-13(26-16-9-5-8-15(11-16)19(20,21)22)14-7-6-10-23(12-14)17(24)25-18(2,3)4/h5,8-9,11,13-14H,6-7,10,12H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate?
tert-butyl 3-[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 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58348257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).