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

C12H18F3NO3S — CID 106426711

IUPAC1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCCSC(F)(F)F
InChIInChI=1S/C12H18F3NO3S/c13-12(14,15)20-7-6-16-9(17)8-11(10(18)19)4-2-1-3-5-11/h1-8H2,(H,16,17)(H,18,19)
InChIKeyVDSYBZXPMYJLAK-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.78
Rot. Bonds6

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

1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 106426711) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
PubChem CID106426711
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Name1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCCSC(F)(F)F
InChIInChI=1S/C12H18F3NO3S/c13-12(14,15)20-7-6-16-9(17)8-11(10(18)19)4-2-1-3-5-11/h1-8H2,(H,16,17)(H,18,19)
InChIKeyVDSYBZXPMYJLAK-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.78
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 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid (CID 106426711) is 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCC1)NCCSC(F)(F)F.
What is the InChIKey of 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is VDSYBZXPMYJLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3S/c13-12(14,15)20-7-6-16-9(17)8-11(10(18)19)4-2-1-3-5-11/h1-8H2,(H,16,17)(H,18,19).
What are the key properties of 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid?
1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106426711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).