tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate

C18H23F4NO2S — CID 51051546

IUPACtert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F4NO2S/c1-17(2,3)25-16(24)23-6-4-12(5-7-23)11-26-15-9-13(18(20,21)22)8-14(19)10-15/h8-10,12H,4-7,11H2,1-3H3
InChIKeyXHJUPJSIZUKGJQ-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.58
Rot. Bonds3

About tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate

tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 51051546) has the molecular formula C18H23F4NO2S and a molecular weight of 393.45 g/mol. Its IUPAC name is tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate
PubChem CID51051546
Molecular FormulaC18H23F4NO2S
Molecular Weight393.45 g/mol
Exact Mass393.14
IUPAC Nametert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F4NO2S/c1-17(2,3)25-16(24)23-6-4-12(5-7-23)11-26-15-9-13(18(20,21)22)8-14(19)10-15/h8-10,12H,4-7,11H2,1-3H3
InChIKeyXHJUPJSIZUKGJQ-UHFFFAOYSA-N
XLogP5.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate (CID 51051546) is tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CSc2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is XHJUPJSIZUKGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4NO2S/c1-17(2,3)25-16(24)23-6-4-12(5-7-23)11-26-15-9-13(18(20,21)22)8-14(19)10-15/h8-10,12H,4-7,11H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 51051546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).