ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate

C9H10F3NO3 — CID 87582291

IUPACethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate
SMILESCCOC(=O)C=CNC=CC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c1-2-16-8(15)4-6-13-5-3-7(14)9(10,11)12/h3-6,13H,2H2,1H3
InChIKeyYDQKZRURCZRADF-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.30
Rot. Bonds5

About ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate

ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate (PubChem CID 87582291) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate
PubChem CID87582291
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Nameethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate
SMILESCCOC(=O)C=CNC=CC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c1-2-16-8(15)4-6-13-5-3-7(14)9(10,11)12/h3-6,13H,2H2,1H3
InChIKeyYDQKZRURCZRADF-UHFFFAOYSA-N
XLogP1.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate?
The IUPAC name of ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate (CID 87582291) is ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate?
The canonical SMILES for ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate is CCOC(=O)C=CNC=CC(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate?
The InChIKey is YDQKZRURCZRADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-2-16-8(15)4-6-13-5-3-7(14)9(10,11)12/h3-6,13H,2H2,1H3.
What are the key properties of ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate?
ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate has a molecular weight of 237.18 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]prop-2-enoate is sourced from PubChem (CID 87582291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).