tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate

C17H22F3NO2S — CID 18539202

IUPACtert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-10-8-14(9-11-21)24-13-6-4-12(5-7-13)17(18,19)20/h4-7,14H,8-11H2,1-3H3
InChIKeyFRLCFFZBCJGRNW-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.20
Rot. Bonds2

About tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate

tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate (PubChem CID 18539202) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate
PubChem CID18539202
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Nametert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-10-8-14(9-11-21)24-13-6-4-12(5-7-13)17(18,19)20/h4-7,14H,8-11H2,1-3H3
InChIKeyFRLCFFZBCJGRNW-UHFFFAOYSA-N
XLogP5.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate (CID 18539202) is tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate?
The InChIKey is FRLCFFZBCJGRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-10-8-14(9-11-21)24-13-6-4-12(5-7-13)17(18,19)20/h4-7,14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate?
tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate has a molecular weight of 361.43 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 18539202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).