methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate

C12H18F3NO2S — CID 102114282

IUPACmethyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate
SMILESCOC(=O)/C(SC(F)(F)F)=C(/C)NC1CCCCC1
InChIInChI=1S/C12H18F3NO2S/c1-8(16-9-6-4-3-5-7-9)10(11(17)18-2)19-12(13,14)15/h9,16H,3-7H2,1-2H3/b10-8+
InChIKeyCVAODKWQDLGZRN-CSKARUKUSA-N
MW297.34 g/mol
LogP3.57
Rot. Bonds4

About methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate

methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate (PubChem CID 102114282) has the molecular formula C12H18F3NO2S and a molecular weight of 297.34 g/mol. Its IUPAC name is methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate
PubChem CID102114282
Molecular FormulaC12H18F3NO2S
Molecular Weight297.34 g/mol
Exact Mass297.10
IUPAC Namemethyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate
SMILESCOC(=O)/C(SC(F)(F)F)=C(/C)NC1CCCCC1
InChIInChI=1S/C12H18F3NO2S/c1-8(16-9-6-4-3-5-7-9)10(11(17)18-2)19-12(13,14)15/h9,16H,3-7H2,1-2H3/b10-8+
InChIKeyCVAODKWQDLGZRN-CSKARUKUSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate?
The IUPAC name of methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate (CID 102114282) is methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate?
The canonical SMILES for methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate is COC(=O)/C(SC(F)(F)F)=C(/C)NC1CCCCC1.
What is the InChIKey of methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate?
The InChIKey is CVAODKWQDLGZRN-CSKARUKUSA-N. The full InChI is InChI=1S/C12H18F3NO2S/c1-8(16-9-6-4-3-5-7-9)10(11(17)18-2)19-12(13,14)15/h9,16H,3-7H2,1-2H3/b10-8+.
What are the key properties of methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate?
methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate has a molecular weight of 297.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate is sourced from PubChem (CID 102114282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).