ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate

C12H20F3NO2S — CID 104879681

IUPACethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCCSC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2S/c1-2-18-11(17)9-4-3-5-10(8-9)16-6-7-19-12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyOIBDCWMRTQOBSD-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.95
Rot. Bonds6

About ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate

ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate (PubChem CID 104879681) has the molecular formula C12H20F3NO2S and a molecular weight of 299.36 g/mol. Its IUPAC name is ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate
PubChem CID104879681
Molecular FormulaC12H20F3NO2S
Molecular Weight299.36 g/mol
Exact Mass299.12
IUPAC Nameethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCCSC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2S/c1-2-18-11(17)9-4-3-5-10(8-9)16-6-7-19-12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyOIBDCWMRTQOBSD-UHFFFAOYSA-N
XLogP2.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
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 ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate (CID 104879681) is ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(NCCSC(F)(F)F)C1.
What is the InChIKey of ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate?
The InChIKey is OIBDCWMRTQOBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2S/c1-2-18-11(17)9-4-3-5-10(8-9)16-6-7-19-12(13,14)15/h9-10,16H,2-8H2,1H3.
What are the key properties of ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate?
ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate has a molecular weight of 299.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 104879681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).