2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid

C13H20F3NO3S — CID 106426717

IUPAC2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCCSC(F)(F)F)CCCCC1
InChIInChI=1S/C13H20F3NO3S/c14-13(15,16)21-7-6-17-10(18)8-12(9-11(19)20)4-2-1-3-5-12/h1-9H2,(H,17,18)(H,19,20)
InChIKeyKYQYKJNKMBGFPL-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.17
Rot. Bonds7

About 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid

2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid (PubChem CID 106426717) has the molecular formula C13H20F3NO3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid
PubChem CID106426717
Molecular FormulaC13H20F3NO3S
Molecular Weight327.37 g/mol
Exact Mass327.11
IUPAC Name2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCCSC(F)(F)F)CCCCC1
InChIInChI=1S/C13H20F3NO3S/c14-13(15,16)21-7-6-17-10(18)8-12(9-11(19)20)4-2-1-3-5-12/h1-9H2,(H,17,18)(H,19,20)
InChIKeyKYQYKJNKMBGFPL-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.17
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 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid (CID 106426717) is 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)NCCSC(F)(F)F)CCCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid?
The InChIKey is KYQYKJNKMBGFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3S/c14-13(15,16)21-7-6-17-10(18)8-12(9-11(19)20)4-2-1-3-5-12/h1-9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid?
2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid has a molecular weight of 327.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 106426717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).