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

C17H22F3NO2S — CID 67054688

IUPACtert-butyl 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-9-7-13(8-10-21)24-14-6-4-5-12(11-14)17(18,19)20/h4-6,11,13H,7-10H2,1-3H3
InChIKeyRULMQEVCFYBXBO-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.20
Rot. Bonds2

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

tert-butyl 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate (PubChem CID 67054688) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is tert-butyl 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate
PubChem CID67054688
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Nametert-butyl 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-9-7-13(8-10-21)24-14-6-4-5-12(11-14)17(18,19)20/h4-6,11,13H,7-10H2,1-3H3
InChIKeyRULMQEVCFYBXBO-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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Related Compounds

1-t-Butoxycarbonyl-4-phenyl-4-[3,5-bis(trifluoromethyl)benzylthiomethyl]piperidine
CID 22922286
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
1,1-Dimethylethyl spiro[benzo[b]thiophene-3(2H),4'-piperidine]-1'-carboxylate
CID 19366916
2-[3-(Trifluoromethyl)phenyl]sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 2746771
4-[(3-Methylphenyl)thio]-1-(3,3,3-trifluoropropyl)piperidine
CID 56704804
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate (CID 67054688) is tert-butyl 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate?
The InChIKey is RULMQEVCFYBXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-16(2,3)23-15(22)21-9-7-13(8-10-21)24-14-6-4-5-12(11-14)17(18,19)20/h4-6,11,13H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate?
tert-butyl 4-[3-(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-[3-(trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 67054688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).