ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C9H12F3NO3 — CID 13448017

IUPACethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C9H12F3NO3/c1-3-5-6(7(14)16-4-2)13-8(15)9(10,11)12/h3,6H,1,4-5H2,2H3,(H,13,15)
InChIKeyKCSWPBOUOAMHLV-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.17
Rot. Bonds5

About ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 13448017) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID13448017
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Nameethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C9H12F3NO3/c1-3-5-6(7(14)16-4-2)13-8(15)9(10,11)12/h3,6H,1,4-5H2,2H3,(H,13,15)
InChIKeyKCSWPBOUOAMHLV-UHFFFAOYSA-N
XLogP1.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
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 ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 13448017) is ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is KCSWPBOUOAMHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-3-5-6(7(14)16-4-2)13-8(15)9(10,11)12/h3,6H,1,4-5H2,2H3,(H,13,15).
What are the key properties of ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 239.19 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 13448017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).