methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate

C12H10F3NO3 — CID 851916

IUPACmethyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO3/c1-19-11(18)6-5-10(17)16-9-4-2-3-8(7-9)12(13,14)15/h2-7H,1H3,(H,16,17)/b6-5+
InChIKeyFCSNFSSOGQASAF-AATRIKPKSA-N
MW273.21 g/mol
LogP2.37
Rot. Bonds3

About methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate

methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 851916) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate
PubChem CID851916
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Namemethyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO3/c1-19-11(18)6-5-10(17)16-9-4-2-3-8(7-9)12(13,14)15/h2-7H,1H3,(H,16,17)/b6-5+
InChIKeyFCSNFSSOGQASAF-AATRIKPKSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate (CID 851916) is methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate is COC(=O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is FCSNFSSOGQASAF-AATRIKPKSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-19-11(18)6-5-10(17)16-9-4-2-3-8(7-9)12(13,14)15/h2-7H,1H3,(H,16,17)/b6-5+.
What are the key properties of methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate?
methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 273.21 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 851916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).