(E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid

C17H12F3NO3 — CID 88513745

IUPAC(E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C(/NC(=O)C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H12F3NO3/c18-17(19,20)16(24)21-14(12-9-5-2-6-10-12)13(15(22)23)11-7-3-1-4-8-11/h1-10H,(H,21,24)(H,22,23)/b14-13+
InChIKeyTVRTUQHHIRNZSF-BUHFOSPRSA-N
MW335.28 g/mol
LogP3.32
Rot. Bonds4

About (E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid

(E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid (PubChem CID 88513745) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is (E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid
PubChem CID88513745
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name(E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C(/NC(=O)C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H12F3NO3/c18-17(19,20)16(24)21-14(12-9-5-2-6-10-12)13(15(22)23)11-7-3-1-4-8-11/h1-10H,(H,21,24)(H,22,23)/b14-13+
InChIKeyTVRTUQHHIRNZSF-BUHFOSPRSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid 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 (E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid (CID 88513745) is (E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid is O=C(O)/C(=C(/NC(=O)C(F)(F)F)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid?
The InChIKey is TVRTUQHHIRNZSF-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H12F3NO3/c18-17(19,20)16(24)21-14(12-9-5-2-6-10-12)13(15(22)23)11-7-3-1-4-8-11/h1-10H,(H,21,24)(H,22,23)/b14-13+.
What are the key properties of (E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid?
(E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid has a molecular weight of 335.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-diphenyl-3-[(2,2,2-trifluoroacetyl)amino]prop-2-enoic acid is sourced from PubChem (CID 88513745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).