ethyl 3-amino-4,4,4-trichlorobut-2-enoate

C6H8Cl3NO2 — CID 73183108

IUPACethyl 3-amino-4,4,4-trichlorobut-2-enoate
SMILESCCOC(=O)C=C(N)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h3H,2,10H2,1H3
InChIKeyJLMJKVDETFBFDI-UHFFFAOYSA-N
MW232.49 g/mol
LogP1.76
Rot. Bonds2

About ethyl 3-amino-4,4,4-trichlorobut-2-enoate

ethyl 3-amino-4,4,4-trichlorobut-2-enoate (PubChem CID 73183108) has the molecular formula C6H8Cl3NO2 and a molecular weight of 232.49 g/mol. Its IUPAC name is ethyl 3-amino-4,4,4-trichlorobut-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-4,4,4-trichlorobut-2-enoate
PubChem CID73183108
Molecular FormulaC6H8Cl3NO2
Molecular Weight232.49 g/mol
Exact Mass230.96
IUPAC Nameethyl 3-amino-4,4,4-trichlorobut-2-enoate
SMILESCCOC(=O)C=C(N)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h3H,2,10H2,1H3
InChIKeyJLMJKVDETFBFDI-UHFFFAOYSA-N
XLogP1.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.49
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate
CID 58773958
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
CID 13275257
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
ethyl (E)-3-aminohex-2-enoate
CID 10986503
ethyl (Z)-3-chloro-4-hydroxybut-2-enoate
CID 10702187
ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate
CID 10916443
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
ethyl (E)-3-cyanobut-2-enoate
CID 5355913

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4,4,4-trichlorobut-2-enoate?
The IUPAC name of ethyl 3-amino-4,4,4-trichlorobut-2-enoate (CID 73183108) is ethyl 3-amino-4,4,4-trichlorobut-2-enoate.
What is the SMILES notation for ethyl 3-amino-4,4,4-trichlorobut-2-enoate?
The canonical SMILES for ethyl 3-amino-4,4,4-trichlorobut-2-enoate is CCOC(=O)C=C(N)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 3-amino-4,4,4-trichlorobut-2-enoate?
The InChIKey is JLMJKVDETFBFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h3H,2,10H2,1H3.
What are the key properties of ethyl 3-amino-4,4,4-trichlorobut-2-enoate?
ethyl 3-amino-4,4,4-trichlorobut-2-enoate has a molecular weight of 232.49 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4,4,4-trichlorobut-2-enoate is sourced from PubChem (CID 73183108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).