methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate

C13H12F3NO3 — CID 57347193

IUPACmethyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
SMILESCOC(=O)C=C(Cc1cc(F)c(F)cc1F)NC(C)=O
InChIInChI=1S/C13H12F3NO3/c1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyIZFJPBWBAPIUAN-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.84
Rot. Bonds4

About methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate

methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate (PubChem CID 57347193) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
PubChem CID57347193
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
SMILESCOC(=O)C=C(Cc1cc(F)c(F)cc1F)NC(C)=O
InChIInChI=1S/C13H12F3NO3/c1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyIZFJPBWBAPIUAN-UHFFFAOYSA-N
XLogP1.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate?
The IUPAC name of methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate (CID 57347193) is methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate.
What is the SMILES notation for methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate?
The canonical SMILES for methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate is COC(=O)C=C(Cc1cc(F)c(F)cc1F)NC(C)=O.
What is the InChIKey of methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate?
The InChIKey is IZFJPBWBAPIUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14/h4-6H,3H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate?
methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate has a molecular weight of 287.24 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate is sourced from PubChem (CID 57347193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).