ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate

C9H12F3NO3 — CID 15930970

IUPACethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate
SMILESCCOC(=O)CN/C(C)=C\C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-16-8(15)5-13-6(2)4-7(14)9(10,11)12/h4,13H,3,5H2,1-2H3/b6-4-
InChIKeyPMTBVONKJYCUJP-XQRVVYSFSA-N
MW239.19 g/mol
LogP1.17
Rot. Bonds5

About ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate

ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate (PubChem CID 15930970) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate
PubChem CID15930970
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Nameethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate
SMILESCCOC(=O)CN/C(C)=C\C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-16-8(15)5-13-6(2)4-7(14)9(10,11)12/h4,13H,3,5H2,1-2H3/b6-4-
InChIKeyPMTBVONKJYCUJP-XQRVVYSFSA-N
XLogP1.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.17
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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Related Compounds

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(E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
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(2-ethoxy-2-oxoethyl)carbamothioic S-acid
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(2-ethoxy-2-oxoethyl) 2-acetamidoacetate
CID 4227127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate (CID 15930970) is ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate is CCOC(=O)CN/C(C)=C\C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate?
The InChIKey is PMTBVONKJYCUJP-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-3-16-8(15)5-13-6(2)4-7(14)9(10,11)12/h4,13H,3,5H2,1-2H3/b6-4-.
What are the key properties of ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate?
ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate has a molecular weight of 239.19 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate is sourced from PubChem (CID 15930970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).