ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate

C9H13F3N2O2 — CID 123317322

IUPACethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
SMILESCCOC(=O)C(=C(C)N)/C(=N/C)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-4-16-8(15)6(5(2)13)7(14-3)9(10,11)12/h4,13H2,1-3H3/b6-5?,14-7-
InChIKeyJZGYKBMJHWYJTJ-GNHFWDMQSA-N
MW238.21 g/mol
LogP1.42
Rot. Bonds3

About ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate

ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate (PubChem CID 123317322) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
PubChem CID123317322
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Nameethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
SMILESCCOC(=O)C(=C(C)N)/C(=N/C)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-4-16-8(15)6(5(2)13)7(14-3)9(10,11)12/h4,13H2,1-3H3/b6-5?,14-7-
InChIKeyJZGYKBMJHWYJTJ-GNHFWDMQSA-N
XLogP1.42
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate?
The IUPAC name of ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate (CID 123317322) is ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate.
What is the SMILES notation for ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate?
The canonical SMILES for ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate is CCOC(=O)C(=C(C)N)/C(=N/C)C(F)(F)F.
What is the InChIKey of ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate?
The InChIKey is JZGYKBMJHWYJTJ-GNHFWDMQSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-4-16-8(15)6(5(2)13)7(14-3)9(10,11)12/h4,13H2,1-3H3/b6-5?,14-7-.
What are the key properties of ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate?
ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate has a molecular weight of 238.21 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate is sourced from PubChem (CID 123317322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).