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

C9H10F3NO3 — CID 2779399

IUPACmethyl (2Z)-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/b4-3?,6-5-
InChIKeyCAPMVVIFURWOMI-FHMHXFBPSA-N
MW237.18 g/mol
LogP1.08
Rot. Bonds3

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

methyl (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate (PubChem CID 2779399) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is methyl (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
PubChem CID2779399
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Namemethyl (2Z)-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/b4-3?,6-5-
InChIKeyCAPMVVIFURWOMI-FHMHXFBPSA-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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Related Compounds

ethyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 12101946
Methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate
CID 142819048
methyl (2E)-3-amino-2-(1-fluoroethenyl)penta-2,4-dienoate
CID 164882976
methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate
CID 176942836
ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 135009610
Methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 5238904
methyl (E,2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 5709080
methyl (E,2E)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 6394593
ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate
CID 11687273
methyl (3Z)-2-(aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 44717428
methyl (Z,2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 98087472
Methyl 6,6,6-trifluoro-2-(iminomethylidene)-5-oxohex-3-enoate
CID 136404884

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate?
The IUPAC name of methyl (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate (CID 2779399) is methyl (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate.
What is the SMILES notation for methyl (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate?
The canonical SMILES for methyl (2Z)-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 (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate?
The InChIKey is CAPMVVIFURWOMI-FHMHXFBPSA-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/b4-3?,6-5-.
What are the key properties of methyl (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate?
methyl (2Z)-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 (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate is sourced from PubChem (CID 2779399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).