azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate

C8H8Cl2F2N2O2 — CID 166132502

IUPACazanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate
SMILESNc1c(Cl)cc(Cl)cc1C(F)(F)C(=O)[O-].[NH4+]
InChIInChI=1S/C8H5Cl2F2NO2.H3N/c9-3-1-4(6(13)5(10)2-3)8(11,12)7(14)15;/h1-2H,13H2,(H,14,15);1H3
InChIKeyHBWFMAFIYLQGII-UHFFFAOYSA-N
MW273.07 g/mol
LogP1.79
Rot. Bonds2

About azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate

azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate (PubChem CID 166132502) has the molecular formula C8H8Cl2F2N2O2 and a molecular weight of 273.07 g/mol. Its IUPAC name is azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameazanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate
PubChem CID166132502
Molecular FormulaC8H8Cl2F2N2O2
Molecular Weight273.07 g/mol
Exact Mass271.99
IUPAC Nameazanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate
SMILESNc1c(Cl)cc(Cl)cc1C(F)(F)C(=O)[O-].[NH4+]
InChIInChI=1S/C8H5Cl2F2NO2.H3N/c9-3-1-4(6(13)5(10)2-3)8(11,12)7(14)15;/h1-2H,13H2,(H,14,15);1H3
InChIKeyHBWFMAFIYLQGII-UHFFFAOYSA-N
XLogP1.79
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate
CID 101780191
Potassium 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate
CID 70313619
3-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 123716862
Ethyl 2-(2-amino-3-chlorophenyl)-2,2-difluoroacetate
CID 140207180
Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate
CID 140207181
Ethyl 2-(2-amino-5-chloro-3-methylphenyl)-2,2-difluoroacetate
CID 140207208
Ethyl 2-(2-amino-5-chloro-3-fluorophenyl)-2,2-difluoroacetate
CID 140207212
2-(2-Amino-3-chlorophenyl)-2,2-difluoroacetic acid
CID 166132500
2-(2-Amino-3,6-dichlorophenyl)-2,2-difluoroacetic acid
CID 166132510
Ethyl 2-(2-amino-3,6-dichlorophenyl)-2,2-difluoroacetate
CID 166132511
Methyl 2-(2-amino-3,6-dichlorophenyl)-2,2-difluoroacetate
CID 166132527
2-(2-Amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid
CID 166132529

Frequently Asked Questions

What is the IUPAC name of azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate?
The IUPAC name of azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate (CID 166132502) is azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate.
What is the SMILES notation for azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate?
The canonical SMILES for azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate is Nc1c(Cl)cc(Cl)cc1C(F)(F)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate?
The InChIKey is HBWFMAFIYLQGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F2NO2.H3N/c9-3-1-4(6(13)5(10)2-3)8(11,12)7(14)15;/h1-2H,13H2,(H,14,15);1H3.
What are the key properties of azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate?
azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate has a molecular weight of 273.07 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-(2-amino-3,5-dichlorophenyl)-2,2-difluoroacetate is sourced from PubChem (CID 166132502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).