4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine

C22H30F3NS — CID 146228905

IUPAC4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine
SMILESCSC1C=CC(c2ccc(CCC3CCN(CC(F)(F)F)CC3)cc2)CC1
InChIInChI=1S/C22H30F3NS/c1-27-21-10-8-20(9-11-21)19-6-4-17(5-7-19)2-3-18-12-14-26(15-13-18)16-22(23,24)25/h4-8,10,18,20-21H,2-3,9,11-16H2,1H3
InChIKeySXFMWBLFWSDXKE-UHFFFAOYSA-N
MW397.55 g/mol
LogP6.06
Rot. Bonds6

About 4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine

4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine (PubChem CID 146228905) has the molecular formula C22H30F3NS and a molecular weight of 397.55 g/mol. Its IUPAC name is 4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine.

Molecular Properties

Compound Name4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine
PubChem CID146228905
Molecular FormulaC22H30F3NS
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC Name4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine
SMILESCSC1C=CC(c2ccc(CCC3CCN(CC(F)(F)F)CC3)cc2)CC1
InChIInChI=1S/C22H30F3NS/c1-27-21-10-8-20(9-11-21)19-6-4-17(5-7-19)2-3-18-12-14-26(15-13-18)16-22(23,24)25/h4-8,10,18,20-21H,2-3,9,11-16H2,1H3
InChIKeySXFMWBLFWSDXKE-UHFFFAOYSA-N
XLogP6.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-Isopropylbenzyl)thiomorpholine
CID 792753
4-[Bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine
CID 15093877
3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride
CID 73352624
1-Propyl-4-[4-(trifluoromethyl)phenyl]piperidine
CID 57387303
Piperidine, 1-(2-((diphenylmethyl)thio)ethyl)-
CID 202023
1'-methyl-1-(4-methylphenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]
CID 12694066
Thiomorpholine, 2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-, hydrochloride
CID 3053270
1'-methyl-1-[3-(trifluoromethyl)phenyl]spiro[1H-2-benzothiophene-3,4'-piperidine]
CID 12694082
2-[2-[2-(4-Fluorophenyl)-1,3-dithian-2-yl]ethyl]-1-methylpiperidine
CID 44349929
1-Methyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]piperidine
CID 44350099
3-Methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide
CID 71979084
4-Benzyl-1-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)piperidine
CID 134817177

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine?
The IUPAC name of 4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine (CID 146228905) is 4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine.
What is the SMILES notation for 4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine?
The canonical SMILES for 4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine is CSC1C=CC(c2ccc(CCC3CCN(CC(F)(F)F)CC3)cc2)CC1.
What is the InChIKey of 4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine?
The InChIKey is SXFMWBLFWSDXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NS/c1-27-21-10-8-20(9-11-21)19-6-4-17(5-7-19)2-3-18-12-14-26(15-13-18)16-22(23,24)25/h4-8,10,18,20-21H,2-3,9,11-16H2,1H3.
What are the key properties of 4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine?
4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine has a molecular weight of 397.55 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine is sourced from PubChem (CID 146228905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).