2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid

C10H8F3NO2 — CID 141372334

IUPAC2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid
SMILESNC(=CCc1cc(F)c(F)cc1F)C(=O)O
InChIInChI=1S/C10H8F3NO2/c11-6-4-8(13)7(12)3-5(6)1-2-9(14)10(15)16/h2-4H,1,14H2,(H,15,16)
InChIKeyQOIPEEDSOGRSSR-UHFFFAOYSA-N
MW231.17 g/mol
LogP1.57
Rot. Bonds3

About 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid

2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid (PubChem CID 141372334) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid
PubChem CID141372334
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid
SMILESNC(=CCc1cc(F)c(F)cc1F)C(=O)O
InChIInChI=1S/C10H8F3NO2/c11-6-4-8(13)7(12)3-5(6)1-2-9(14)10(15)16/h2-4H,1,14H2,(H,15,16)
InChIKeyQOIPEEDSOGRSSR-UHFFFAOYSA-N
XLogP1.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The IUPAC name of 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid (CID 141372334) is 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid.
What is the SMILES notation for 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The canonical SMILES for 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid is NC(=CCc1cc(F)c(F)cc1F)C(=O)O.
What is the InChIKey of 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
The InChIKey is QOIPEEDSOGRSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c11-6-4-8(13)7(12)3-5(6)1-2-9(14)10(15)16/h2-4H,1,14H2,(H,15,16).
What are the key properties of 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid?
2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid has a molecular weight of 231.17 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid is sourced from PubChem (CID 141372334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).