[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C18H20F3NO3 — CID 55315261

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3NO3/c1-4-22(11-13(2)3)16(23)12-25-17(24)9-8-14-6-5-7-15(10-14)18(19,20)21/h5-10H,2,4,11-12H2,1,3H3/b9-8+
InChIKeyDDIFFZKEIQNUEE-CMDGGOBGSA-N
MW355.36 g/mol
LogP3.69
Rot. Bonds7

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 55315261) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID55315261
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3NO3/c1-4-22(11-13(2)3)16(23)12-25-17(24)9-8-14-6-5-7-15(10-14)18(19,20)21/h5-10H,2,4,11-12H2,1,3H3/b9-8+
InChIKeyDDIFFZKEIQNUEE-CMDGGOBGSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 55315261) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is C=C(C)CN(CC)C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is DDIFFZKEIQNUEE-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-4-22(11-13(2)3)16(23)12-25-17(24)9-8-14-6-5-7-15(10-14)18(19,20)21/h5-10H,2,4,11-12H2,1,3H3/b9-8+.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 355.36 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55315261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).