4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid

C11H18F3NO3S — CID 106430090

IUPAC4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCCSC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3S/c12-11(13,14)19-6-5-15-7-10(18)3-1-8(2-4-10)9(16)17/h8,15,18H,1-7H2,(H,16,17)
InChIKeyCDBMQIUXMVAASE-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.83
Rot. Bonds6

About 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106430090) has the molecular formula C11H18F3NO3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106430090
Molecular FormulaC11H18F3NO3S
Molecular Weight301.33 g/mol
Exact Mass301.10
IUPAC Name4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCCSC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3S/c12-11(13,14)19-6-5-15-7-10(18)3-1-8(2-4-10)9(16)17/h8,15,18H,1-7H2,(H,16,17)
InChIKeyCDBMQIUXMVAASE-UHFFFAOYSA-N
XLogP1.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid (CID 106430090) is 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNCCSC(F)(F)F)CC1.
What is the InChIKey of 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CDBMQIUXMVAASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3S/c12-11(13,14)19-6-5-15-7-10(18)3-1-8(2-4-10)9(16)17/h8,15,18H,1-7H2,(H,16,17).
What are the key properties of 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 301.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106430090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).