tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate

C13H22F3NO2S — CID 86710527

IUPACtert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2S/c1-12(2,3)19-11(18)17-6-4-10(5-7-17)8-20-9-13(14,15)16/h10H,4-9H2,1-3H3
InChIKeyQTHNJOZZJSKNFQ-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate

tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate (PubChem CID 86710527) has the molecular formula C13H22F3NO2S and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate
PubChem CID86710527
Molecular FormulaC13H22F3NO2S
Molecular Weight313.39 g/mol
Exact Mass313.13
IUPAC Nametert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2S/c1-12(2,3)19-11(18)17-6-4-10(5-7-17)8-20-9-13(14,15)16/h10H,4-9H2,1-3H3
InChIKeyQTHNJOZZJSKNFQ-UHFFFAOYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate (CID 86710527) is tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CSCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is QTHNJOZZJSKNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2S/c1-12(2,3)19-11(18)17-6-4-10(5-7-17)8-20-9-13(14,15)16/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate?
tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2,2-trifluoroethylsulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86710527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).