ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate

C10H14F3NO3 — CID 143930726

IUPACethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate
SMILESC/C=C(\CN(C)C(=O)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H14F3NO3/c1-4-7(8(15)17-5-2)6-14(3)9(16)10(11,12)13/h4H,5-6H2,1-3H3/b7-4+
InChIKeyXUWFWUMBLDNOBZ-QPJJXVBHSA-N
MW253.22 g/mol
LogP1.52
Rot. Bonds4

About ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate

ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate (PubChem CID 143930726) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate
PubChem CID143930726
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Nameethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate
SMILESC/C=C(\CN(C)C(=O)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H14F3NO3/c1-4-7(8(15)17-5-2)6-14(3)9(16)10(11,12)13/h4H,5-6H2,1-3H3/b7-4+
InChIKeyXUWFWUMBLDNOBZ-QPJJXVBHSA-N
XLogP1.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate
CID 150951259
N-ethyl-2,2,2-trifluoro-N-methylacetamide
CID 57170952
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
CID 539674
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704
2,2,2-trifluoro-N-methyl-N-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 58971605
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
2,3-dimethylbut-2-enyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
CID 59940783
ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate
CID 88999258

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate (CID 143930726) is ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate is C/C=C(\CN(C)C(=O)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate?
The InChIKey is XUWFWUMBLDNOBZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-4-7(8(15)17-5-2)6-14(3)9(16)10(11,12)13/h4H,5-6H2,1-3H3/b7-4+.
What are the key properties of ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate?
ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate has a molecular weight of 253.22 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate is sourced from PubChem (CID 143930726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).