(E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid

C9H6F3NO2 — CID 104830909

IUPAC(E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
SMILESN/C(=C/c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C9H6F3NO2/c10-5-2-1-4(7(11)8(5)12)3-6(13)9(14)15/h1-3H,13H2,(H,14,15)/b6-3+
InChIKeyMEESQJNEBUGFLJ-ZZXKWVIFSA-N
MW217.15 g/mol
LogP1.49
Rot. Bonds2

About (E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid

(E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid (PubChem CID 104830909) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is (E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
PubChem CID104830909
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name(E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
SMILESN/C(=C/c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C9H6F3NO2/c10-5-2-1-4(7(11)8(5)12)3-6(13)9(14)15/h1-3H,13H2,(H,14,15)/b6-3+
InChIKeyMEESQJNEBUGFLJ-ZZXKWVIFSA-N
XLogP1.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-amino-3-(2,3,4-trifluorophenyl)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

Related Compounds

4-Fluorocinnamic acid
CID 1530234
2-Fluorocinnamic acid
CID 735833
(2E)-3-(2,3-difluorophenyl)prop-2-enoic acid
CID 5702854
(2E)-3-(3-Fluorophenyl)-2-propenoic acid
CID 1551219
trans-3,4-Difluorocinnamic acid
CID 2733300
2,4-Difluorocinnamic Acid
CID 5374945
Phenyldehydroalanine
CID 5702627
3-(4-Fluorophenyl)-2-propenoic acid
CID 98070
2,6-Difluorocinnamic acid
CID 5372267
trans-3,5-Difluorocinnamic acid
CID 5374941
(2E)-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 2733299
3,4,5-Trifluorocinnamic acid
CID 5708779

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid (CID 104830909) is (E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid is N/C(=C/c1ccc(F)c(F)c1F)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid?
The InChIKey is MEESQJNEBUGFLJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-5-2-1-4(7(11)8(5)12)3-6(13)9(14)15/h1-3H,13H2,(H,14,15)/b6-3+.
What are the key properties of (E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid?
(E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid has a molecular weight of 217.15 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 104830909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).