ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate

C13H22F3NO3S — CID 106430088

IUPACethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCCSC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3S/c1-2-20-11(18)10-3-5-12(19,6-4-10)9-17-7-8-21-13(14,15)16/h10,17,19H,2-9H2,1H3
InChIKeyCSQIZMPWBZCSSU-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.31
Rot. Bonds7

About ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 106430088) has the molecular formula C13H22F3NO3S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate
PubChem CID106430088
Molecular FormulaC13H22F3NO3S
Molecular Weight329.38 g/mol
Exact Mass329.13
IUPAC Nameethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCCSC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3S/c1-2-20-11(18)10-3-5-12(19,6-4-10)9-17-7-8-21-13(14,15)16/h10,17,19H,2-9H2,1H3
InChIKeyCSQIZMPWBZCSSU-UHFFFAOYSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate (CID 106430088) is ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNCCSC(F)(F)F)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is CSQIZMPWBZCSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3S/c1-2-20-11(18)10-3-5-12(19,6-4-10)9-17-7-8-21-13(14,15)16/h10,17,19H,2-9H2,1H3.
What are the key properties of ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106430088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).