2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid

C8H5Cl2F2NO2 — CID 166132504

IUPAC2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid
SMILESNc1cc(Cl)cc(C(F)(F)C(=O)O)c1Cl
InChIInChI=1S/C8H5Cl2F2NO2/c9-3-1-4(6(10)5(13)2-3)8(11,12)7(14)15/h1-2H,13H2,(H,14,15)
InChIKeyVOIKJXCHDSXORK-UHFFFAOYSA-N
MW256.04 g/mol
LogP2.75
Rot. Bonds2

About 2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid

2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid (PubChem CID 166132504) has the molecular formula C8H5Cl2F2NO2 and a molecular weight of 256.04 g/mol. Its IUPAC name is 2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid
PubChem CID166132504
Molecular FormulaC8H5Cl2F2NO2
Molecular Weight256.04 g/mol
Exact Mass254.97
IUPAC Name2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid
SMILESNc1cc(Cl)cc(C(F)(F)C(=O)O)c1Cl
InChIInChI=1S/C8H5Cl2F2NO2/c9-3-1-4(6(10)5(13)2-3)8(11,12)7(14)15/h1-2H,13H2,(H,14,15)
InChIKeyVOIKJXCHDSXORK-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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Related Compounds

4-Amino-5-chloro-2-fluorophenylacetic Acid
CID 17858845
4-Amino-2-chloro-6-(trifluoromethyl)benzoic acid
CID 19986950
2-(5-Amino-2-chloro-4-fluorophenyl)propanoic acid
CID 54243036
2-(5-Amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid
CID 57220993
2,5-Dichloro-3-(trifluoromethylsulfanylamino)benzoic acid
CID 142909639
[3-[Carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium
CID 166132486
2-(5-Amino-2,3-dichlorophenyl)-2,2-difluoroacetic acid
CID 166132487
2-(2-Amino-3,6-dichlorophenyl)-2,2-difluoroacetic acid
CID 166132510
2-(3-Amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid
CID 166132513
2-(2,5-Dichloro-3-nitrophenyl)-2,2-difluoroacetic acid
CID 166132522
2-(5-Amino-2-chlorophenyl)-2,2-difluoroacetic acid
CID 166132537
2-(4-Amino-2,3-dichlorophenyl)-2,2-difluoroacetic acid;azane
CID 174219267

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid (CID 166132504) is 2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid is Nc1cc(Cl)cc(C(F)(F)C(=O)O)c1Cl.
What is the InChIKey of 2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid?
The InChIKey is VOIKJXCHDSXORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F2NO2/c9-3-1-4(6(10)5(13)2-3)8(11,12)7(14)15/h1-2H,13H2,(H,14,15).
What are the key properties of 2-(3-amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid?
2-(3-amino-2,5-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-2,5-dichlorophenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 166132504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).