1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol

C13H23F3N2S — CID 167163259

IUPAC1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol
SMILESCC(S)C1CCC(N2CCN(C(F)(F)F)CC2)CC1
InChIInChI=1S/C13H23F3N2S/c1-10(19)11-2-4-12(5-3-11)17-6-8-18(9-7-17)13(14,15)16/h10-12,19H,2-9H2,1H3
InChIKeyWUMLQNXNHGLUAS-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.00
Rot. Bonds2

About 1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol

1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol (PubChem CID 167163259) has the molecular formula C13H23F3N2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol.

Molecular Properties

Compound Name1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol
PubChem CID167163259
Molecular FormulaC13H23F3N2S
Molecular Weight296.40 g/mol
Exact Mass296.15
IUPAC Name1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol
SMILESCC(S)C1CCC(N2CCN(C(F)(F)F)CC2)CC1
InChIInChI=1S/C13H23F3N2S/c1-10(19)11-2-4-12(5-3-11)17-6-8-18(9-7-17)13(14,15)16/h10-12,19H,2-9H2,1H3
InChIKeyWUMLQNXNHGLUAS-UHFFFAOYSA-N
XLogP3.00
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]piperazine
CID 58235978
1-Methyl-4-[4-(trifluoromethyl)cyclohexyl]piperazine
CID 69939149
1-(2,2-Difluoroethyl)-4-(4-methylcyclohexyl)piperazine
CID 118553699
1-(2,2-Difluoroethyl)-4-(4-propan-2-ylcyclohexyl)piperazine
CID 140906734
1-(4-Propan-2-ylcyclohexyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 145766775
1-(4-Methylcyclohexyl)-4-(trifluoromethyl)piperazine
CID 153630463
2-Cyclohexyl-5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine
CID 116627403
2-Cyclohexyl-5-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine
CID 116627452
5-Cyclohexyl-2-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine
CID 116627569
5-Cyclohexyl-2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine
CID 116627570
1-[4-(4-Cyclopropylpiperazin-1-yl)cyclohexyl]ethanethiol
CID 166981519
1-[4-(4-Methylpiperidin-1-yl)cyclohexyl]ethanethiol
CID 169664578

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol?
The IUPAC name of 1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol (CID 167163259) is 1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol.
What is the SMILES notation for 1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol?
The canonical SMILES for 1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol is CC(S)C1CCC(N2CCN(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol?
The InChIKey is WUMLQNXNHGLUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2S/c1-10(19)11-2-4-12(5-3-11)17-6-8-18(9-7-17)13(14,15)16/h10-12,19H,2-9H2,1H3.
What are the key properties of 1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol?
1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol has a molecular weight of 296.40 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(trifluoromethyl)piperazin-1-yl]cyclohexyl]ethanethiol is sourced from PubChem (CID 167163259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).