benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate

C13H12F3NO3 — CID 100937557

IUPACbenzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate
SMILESC/C=C(\NC(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C13H12F3NO3/c1-2-10(17-12(19)13(14,15)16)11(18)20-8-9-6-4-3-5-7-9/h2-7H,8H2,1H3,(H,17,19)/b10-2-
InChIKeyZGAMLNRQQZPPEY-SGAXSIHGSA-N
MW287.24 g/mol
LogP2.31
Rot. Bonds4

About benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate

benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate (PubChem CID 100937557) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate
PubChem CID100937557
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namebenzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate
SMILESC/C=C(\NC(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C13H12F3NO3/c1-2-10(17-12(19)13(14,15)16)11(18)20-8-9-6-4-3-5-7-9/h2-7H,8H2,1H3,(H,17,19)/b10-2-
InChIKeyZGAMLNRQQZPPEY-SGAXSIHGSA-N
XLogP2.31
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 ≤ 52.31
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 benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate?
The IUPAC name of benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate (CID 100937557) is benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate.
What is the SMILES notation for benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate?
The canonical SMILES for benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate is C/C=C(\NC(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate?
The InChIKey is ZGAMLNRQQZPPEY-SGAXSIHGSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-10(17-12(19)13(14,15)16)11(18)20-8-9-6-4-3-5-7-9/h2-7H,8H2,1H3,(H,17,19)/b10-2-.
What are the key properties of benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate?
benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate has a molecular weight of 287.24 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate is sourced from PubChem (CID 100937557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).