ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine

C18H28F3NS — CID 145394691

IUPACethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine
SMILESCC.CCC1(C)CCN(Cc2cccc(SC(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3NS.C2H6/c1-3-15(2)7-9-20(10-8-15)12-13-5-4-6-14(11-13)21-16(17,18)19;1-2/h4-6,11H,3,7-10,12H2,1-2H3;1-2H3
InChIKeySZRWOQBMSFCVNG-UHFFFAOYSA-N
MW347.49 g/mol
LogP6.34
Rot. Bonds4

About ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine

ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine (PubChem CID 145394691) has the molecular formula C18H28F3NS and a molecular weight of 347.49 g/mol. Its IUPAC name is ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Nameethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine
PubChem CID145394691
Molecular FormulaC18H28F3NS
Molecular Weight347.49 g/mol
Exact Mass347.19
IUPAC Nameethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine
SMILESCC.CCC1(C)CCN(Cc2cccc(SC(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3NS.C2H6/c1-3-15(2)7-9-20(10-8-15)12-13-5-4-6-14(11-13)21-16(17,18)19;1-2/h4-6,11H,3,7-10,12H2,1-2H3;1-2H3
InChIKeySZRWOQBMSFCVNG-UHFFFAOYSA-N
XLogP6.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 63159888
3-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-N-methylbenzamide
CID 146131801
ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394661
2-chloro-4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenol
CID 82980138
[4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]methanamine
CID 63888263
[3-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107113388
2-[4-methyl-1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394409
1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108680
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
1-[(3-bromophenyl)methyl]-4,4-difluoropiperidine
CID 86686688
1-[(3-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 63457847
N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3671639

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine?
The IUPAC name of ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine (CID 145394691) is ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine.
What is the SMILES notation for ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine?
The canonical SMILES for ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine is CC.CCC1(C)CCN(Cc2cccc(SC(F)(F)F)c2)CC1.
What is the InChIKey of ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine?
The InChIKey is SZRWOQBMSFCVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NS.C2H6/c1-3-15(2)7-9-20(10-8-15)12-13-5-4-6-14(11-13)21-16(17,18)19;1-2/h4-6,11H,3,7-10,12H2,1-2H3;1-2H3.
What are the key properties of ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine?
ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine has a molecular weight of 347.49 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-4-methyl-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine is sourced from PubChem (CID 145394691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).