4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol

C12H22F3NOS — CID 116615612

IUPAC4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol
SMILESCCC1CCC(O)(CNCCSC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NOS/c1-2-10-3-5-11(17,6-4-10)9-16-7-8-18-12(13,14)15/h10,16-17H,2-9H2,1H3
InChIKeyTXIJHVMOVBCGRE-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.16
Rot. Bonds6

About 4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol

4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol (PubChem CID 116615612) has the molecular formula C12H22F3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is 4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol
PubChem CID116615612
Molecular FormulaC12H22F3NOS
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC Name4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol
SMILESCCC1CCC(O)(CNCCSC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NOS/c1-2-10-3-5-11(17,6-4-10)9-16-7-8-18-12(13,14)15/h10,16-17H,2-9H2,1H3
InChIKeyTXIJHVMOVBCGRE-UHFFFAOYSA-N
XLogP3.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol (CID 116615612) is 4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol is CCC1CCC(O)(CNCCSC(F)(F)F)CC1.
What is the InChIKey of 4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol?
The InChIKey is TXIJHVMOVBCGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NOS/c1-2-10-3-5-11(17,6-4-10)9-16-7-8-18-12(13,14)15/h10,16-17H,2-9H2,1H3.
What are the key properties of 4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol?
4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol has a molecular weight of 285.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 116615612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).