propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate

C15H18F3NO2 — CID 23236577

IUPACpropan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate
SMILESCC(C)OC(=O)/C=C(\NC(C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-10(2)21-14(20)9-13(15(16,17)18)19-11(3)12-7-5-4-6-8-12/h4-11,19H,1-3H3/b13-9-
InChIKeyIBXQKBLSJVEYAE-LCYFTJDESA-N
MW301.31 g/mol
LogP3.73
Rot. Bonds5

About propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate

propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate (PubChem CID 23236577) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate
PubChem CID23236577
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Namepropan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate
SMILESCC(C)OC(=O)/C=C(\NC(C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-10(2)21-14(20)9-13(15(16,17)18)19-11(3)12-7-5-4-6-8-12/h4-11,19H,1-3H3/b13-9-
InChIKeyIBXQKBLSJVEYAE-LCYFTJDESA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate?
The IUPAC name of propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate (CID 23236577) is propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate?
The canonical SMILES for propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate is CC(C)OC(=O)/C=C(\NC(C)c1ccccc1)C(F)(F)F.
What is the InChIKey of propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate?
The InChIKey is IBXQKBLSJVEYAE-LCYFTJDESA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10(2)21-14(20)9-13(15(16,17)18)19-11(3)12-7-5-4-6-8-12/h4-11,19H,1-3H3/b13-9-.
What are the key properties of propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate?
propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate has a molecular weight of 301.31 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate is sourced from PubChem (CID 23236577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).