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

C10H16F3NO2S — CID 116616741

IUPAC4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO2S/c11-10(12,13)17-6-5-14-8-3-1-7(2-4-8)9(15)16/h7-8,14H,1-6H2,(H,15,16)
InChIKeyWCQWGPDIBQIMGA-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.47
Rot. Bonds5

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

4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 116616741) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID116616741
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Name4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO2S/c11-10(12,13)17-6-5-14-8-3-1-7(2-4-8)9(15)16/h7-8,14H,1-6H2,(H,15,16)
InChIKeyWCQWGPDIBQIMGA-UHFFFAOYSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.47
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-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid (CID 116616741) is 4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCCSC(F)(F)F)CC1.
What is the InChIKey of 4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WCQWGPDIBQIMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c11-10(12,13)17-6-5-14-8-3-1-7(2-4-8)9(15)16/h7-8,14H,1-6H2,(H,15,16).
What are the key properties of 4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid?
4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 271.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116616741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).