4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

C11H17F3N2O3S — CID 106431383

IUPAC4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCSC(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17F3N2O3S/c12-11(13,14)20-6-5-15-10(19)16-8-3-1-7(2-4-8)9(17)18/h7-8H,1-6H2,(H,17,18)(H2,15,16,19)
InChIKeyNSGDLKKJOSLWBY-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.18
Rot. Bonds5

About 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 106431383) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID106431383
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCSC(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17F3N2O3S/c12-11(13,14)20-6-5-15-10(19)16-8-3-1-7(2-4-8)9(17)18/h7-8H,1-6H2,(H,17,18)(H2,15,16,19)
InChIKeyNSGDLKKJOSLWBY-UHFFFAOYSA-N
XLogP2.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.18
H-Bond Donors ≤ 53
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-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 106431383) is 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCCSC(F)(F)F)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NSGDLKKJOSLWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c12-11(13,14)20-6-5-15-10(19)16-8-3-1-7(2-4-8)9(17)18/h7-8H,1-6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106431383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).