ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate

C8H12F3NO3 — CID 150072714

IUPACethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)C(=C(N)OCC)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-14-6(12)5(8(9,10)11)7(13)15-4-2/h3-4,12H2,1-2H3
InChIKeyDPPQOEBUBKWANP-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.32
Rot. Bonds4

About ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate

ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate (PubChem CID 150072714) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
PubChem CID150072714
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Nameethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)C(=C(N)OCC)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-14-6(12)5(8(9,10)11)7(13)15-4-2/h3-4,12H2,1-2H3
InChIKeyDPPQOEBUBKWANP-UHFFFAOYSA-N
XLogP1.32
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
CID 159370772
CID 159370772
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704
ethyl 2-chloro-4,4,4-trifluorobut-2-enoate
CID 162716164
ethyl 3-bromo-3,3-difluoro-2-oxopropanoate
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ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate
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ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
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CID 89438283

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate (CID 150072714) is ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate is CCOC(=O)C(=C(N)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is DPPQOEBUBKWANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-14-6(12)5(8(9,10)11)7(13)15-4-2/h3-4,12H2,1-2H3.
What are the key properties of ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate?
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 227.18 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 150072714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).