methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate

C9H10F3NO3 — CID 5238904

IUPACmethyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
SMILESCOC(=O)C(C=CC(=O)C(F)(F)F)=C(C)N
InChIInChI=1S/C9H10F3NO3/c1-5(13)6(8(15)16-2)3-4-7(14)9(10,11)12/h3-4H,13H2,1-2H3
InChIKeyCAPMVVIFURWOMI-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.08
Rot. Bonds3

About methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate

methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate (PubChem CID 5238904) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate.

Molecular Properties

Compound Namemethyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
PubChem CID5238904
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Namemethyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
SMILESCOC(=O)C(C=CC(=O)C(F)(F)F)=C(C)N
InChIInChI=1S/C9H10F3NO3/c1-5(13)6(8(15)16-2)3-4-7(14)9(10,11)12/h3-4H,13H2,1-2H3
InChIKeyCAPMVVIFURWOMI-UHFFFAOYSA-N
XLogP1.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate?
The IUPAC name of methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate (CID 5238904) is methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate.
What is the SMILES notation for methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate?
The canonical SMILES for methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate is COC(=O)C(C=CC(=O)C(F)(F)F)=C(C)N.
What is the InChIKey of methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate?
The InChIKey is CAPMVVIFURWOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-5(13)6(8(15)16-2)3-4-7(14)9(10,11)12/h3-4H,13H2,1-2H3.
What are the key properties of methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate?
methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate has a molecular weight of 237.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate is sourced from PubChem (CID 5238904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).