2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid

C8H4Cl3F2NO2 — CID 166132529

IUPAC2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid
SMILESNc1c(Cl)cc(Cl)c(Cl)c1C(F)(F)C(=O)O
InChIInChI=1S/C8H4Cl3F2NO2/c9-2-1-3(10)6(14)4(5(2)11)8(12,13)7(15)16/h1H,14H2,(H,15,16)
InChIKeyZFLBUDCXKCXMFG-UHFFFAOYSA-N
MW290.48 g/mol
LogP3.41
Rot. Bonds2

About 2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid

2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid (PubChem CID 166132529) has the molecular formula C8H4Cl3F2NO2 and a molecular weight of 290.48 g/mol. Its IUPAC name is 2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid
PubChem CID166132529
Molecular FormulaC8H4Cl3F2NO2
Molecular Weight290.48 g/mol
Exact Mass288.93
IUPAC Name2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid
SMILESNc1c(Cl)cc(Cl)c(Cl)c1C(F)(F)C(=O)O
InChIInChI=1S/C8H4Cl3F2NO2/c9-2-1-3(10)6(14)4(5(2)11)8(12,13)7(15)16/h1H,14H2,(H,15,16)
InChIKeyZFLBUDCXKCXMFG-UHFFFAOYSA-N
XLogP3.41
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid (CID 166132529) is 2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid is Nc1c(Cl)cc(Cl)c(Cl)c1C(F)(F)C(=O)O.
What is the InChIKey of 2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid?
The InChIKey is ZFLBUDCXKCXMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3F2NO2/c9-2-1-3(10)6(14)4(5(2)11)8(12,13)7(15)16/h1H,14H2,(H,15,16).
What are the key properties of 2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid?
2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid has a molecular weight of 290.48 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 166132529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).