2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid

C9H6F5NO2 — CID 2735935

IUPAC2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
SMILESNC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)
InChIKeyYYTDJPUFAVPHQA-UHFFFAOYSA-N
MW255.14 g/mol
LogP1.34
Rot. Bonds3

About 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid

2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid (PubChem CID 2735935) has the molecular formula C9H6F5NO2 and a molecular weight of 255.14 g/mol. Its IUPAC name is 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
PubChem CID2735935
Molecular FormulaC9H6F5NO2
Molecular Weight255.14 g/mol
Exact Mass255.03
IUPAC Name2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
SMILESNC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)
InChIKeyYYTDJPUFAVPHQA-UHFFFAOYSA-N
XLogP1.34
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid (CID 2735935) is 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid is NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid?
The InChIKey is YYTDJPUFAVPHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17).
What are the key properties of 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid?
2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid has a molecular weight of 255.14 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid is sourced from PubChem (CID 2735935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).