3-amino-2-(2,4,5-trifluorophenyl)propanoic acid

C9H8F3NO2 — CID 84684316

IUPAC3-amino-2-(2,4,5-trifluorophenyl)propanoic acid
SMILESNCC(C(=O)O)c1cc(F)c(F)cc1F
InChIInChI=1S/C9H8F3NO2/c10-6-2-8(12)7(11)1-4(6)5(3-13)9(14)15/h1-2,5H,3,13H2,(H,14,15)
InChIKeyLGPGWCWIHWJNJR-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.23
Rot. Bonds3

About 3-amino-2-(2,4,5-trifluorophenyl)propanoic acid

3-amino-2-(2,4,5-trifluorophenyl)propanoic acid (PubChem CID 84684316) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 3-amino-2-(2,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2,4,5-trifluorophenyl)propanoic acid
PubChem CID84684316
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name3-amino-2-(2,4,5-trifluorophenyl)propanoic acid
SMILESNCC(C(=O)O)c1cc(F)c(F)cc1F
InChIInChI=1S/C9H8F3NO2/c10-6-2-8(12)7(11)1-4(6)5(3-13)9(14)15/h1-2,5H,3,13H2,(H,14,15)
InChIKeyLGPGWCWIHWJNJR-UHFFFAOYSA-N
XLogP1.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,4,5-trifluorophenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2,4,5-trifluorophenyl)propanoic acid (CID 84684316) is 3-amino-2-(2,4,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2,4,5-trifluorophenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2,4,5-trifluorophenyl)propanoic acid is NCC(C(=O)O)c1cc(F)c(F)cc1F.
What is the InChIKey of 3-amino-2-(2,4,5-trifluorophenyl)propanoic acid?
The InChIKey is LGPGWCWIHWJNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-6-2-8(12)7(11)1-4(6)5(3-13)9(14)15/h1-2,5H,3,13H2,(H,14,15).
What are the key properties of 3-amino-2-(2,4,5-trifluorophenyl)propanoic acid?
3-amino-2-(2,4,5-trifluorophenyl)propanoic acid has a molecular weight of 219.16 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 84684316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).