methyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate

C13H12F3NO3 — CID 155172696

IUPACmethyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate
SMILESC/C=C(/NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C13H12F3NO3/c1-3-10(12(19)20-2)17-11(18)8-4-6-9(7-5-8)13(14,15)16/h3-7H,1-2H3,(H,17,18)/b10-3+
InChIKeyVOTOSRWCEUMWIE-XCVCLJGOSA-N
MW287.24 g/mol
LogP2.51
Rot. Bonds3

About methyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate

methyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate (PubChem CID 155172696) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate
PubChem CID155172696
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate
SMILESC/C=C(/NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C13H12F3NO3/c1-3-10(12(19)20-2)17-11(18)8-4-6-9(7-5-8)13(14,15)16/h3-7H,1-2H3,(H,17,18)/b10-3+
InChIKeyVOTOSRWCEUMWIE-XCVCLJGOSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.51
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)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate (CID 155172696) is methyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate is C/C=C(/NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of methyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate?
The InChIKey is VOTOSRWCEUMWIE-XCVCLJGOSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-3-10(12(19)20-2)17-11(18)8-4-6-9(7-5-8)13(14,15)16/h3-7H,1-2H3,(H,17,18)/b10-3+.
What are the key properties of methyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate?
methyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate has a molecular weight of 287.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[4-(trifluoromethyl)benzoyl]amino]but-2-enoate is sourced from PubChem (CID 155172696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).