2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid

C8H5Cl2F2NO2 — CID 166132513

IUPAC2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid
SMILESNc1ccc(Cl)c(C(F)(F)C(=O)O)c1Cl
InChIInChI=1S/C8H5Cl2F2NO2/c9-3-1-2-4(13)6(10)5(3)8(11,12)7(14)15/h1-2H,13H2,(H,14,15)
InChIKeyKJOWFRQGYUWNHS-UHFFFAOYSA-N
MW256.04 g/mol
LogP2.75
Rot. Bonds2

About 2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid

2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid (PubChem CID 166132513) has the molecular formula C8H5Cl2F2NO2 and a molecular weight of 256.04 g/mol. Its IUPAC name is 2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid
PubChem CID166132513
Molecular FormulaC8H5Cl2F2NO2
Molecular Weight256.04 g/mol
Exact Mass254.97
IUPAC Name2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid
SMILESNc1ccc(Cl)c(C(F)(F)C(=O)O)c1Cl
InChIInChI=1S/C8H5Cl2F2NO2/c9-3-1-2-4(13)6(10)5(3)8(11,12)7(14)15/h1-2H,13H2,(H,14,15)
InChIKeyKJOWFRQGYUWNHS-UHFFFAOYSA-N
XLogP2.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.04
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid (CID 166132513) is 2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid is Nc1ccc(Cl)c(C(F)(F)C(=O)O)c1Cl.
What is the InChIKey of 2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid?
The InChIKey is KJOWFRQGYUWNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F2NO2/c9-3-1-2-4(13)6(10)5(3)8(11,12)7(14)15/h1-2H,13H2,(H,14,15).
What are the key properties of 2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid?
2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid has a molecular weight of 256.04 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 166132513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).