(2,3,4,5,6-pentafluorophenyl) 2-aminoacetate

C8H4F5NO2 — CID 56619281

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-aminoacetate
SMILESNCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H4F5NO2/c9-3-4(10)6(12)8(7(13)5(3)11)16-2(15)1-14/h1,14H2
InChIKeyWMCIGPXUPCZQSL-UHFFFAOYSA-N
MW241.11 g/mol
LogP1.25
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) 2-aminoacetate

(2,3,4,5,6-pentafluorophenyl) 2-aminoacetate (PubChem CID 56619281) has the molecular formula C8H4F5NO2 and a molecular weight of 241.11 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-aminoacetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-aminoacetate
PubChem CID56619281
Molecular FormulaC8H4F5NO2
Molecular Weight241.11 g/mol
Exact Mass241.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-aminoacetate
SMILESNCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H4F5NO2/c9-3-4(10)6(12)8(7(13)5(3)11)16-2(15)1-14/h1,14H2
InChIKeyWMCIGPXUPCZQSL-UHFFFAOYSA-N
XLogP1.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 2-aminoacetate 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 (2,3,4,5,6-pentafluorophenyl) 2-aminoacetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-aminoacetate (CID 56619281) is (2,3,4,5,6-pentafluorophenyl) 2-aminoacetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-aminoacetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-aminoacetate is NCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-aminoacetate?
The InChIKey is WMCIGPXUPCZQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO2/c9-3-4(10)6(12)8(7(13)5(3)11)16-2(15)1-14/h1,14H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-aminoacetate?
(2,3,4,5,6-pentafluorophenyl) 2-aminoacetate has a molecular weight of 241.11 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-aminoacetate is sourced from PubChem (CID 56619281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).