2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid

C8H3Cl2F2NO4 — CID 166132522

IUPAC2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H3Cl2F2NO4/c9-3-1-4(8(11,12)7(14)15)6(10)5(2-3)13(16)17/h1-2H,(H,14,15)
InChIKeyIHVSTBDXABPLPN-UHFFFAOYSA-N
MW286.02 g/mol
LogP3.08
Rot. Bonds3

About 2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid

2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid (PubChem CID 166132522) has the molecular formula C8H3Cl2F2NO4 and a molecular weight of 286.02 g/mol. Its IUPAC name is 2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid
PubChem CID166132522
Molecular FormulaC8H3Cl2F2NO4
Molecular Weight286.02 g/mol
Exact Mass284.94
IUPAC Name2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H3Cl2F2NO4/c9-3-1-4(8(11,12)7(14)15)6(10)5(2-3)13(16)17/h1-2H,(H,14,15)
InChIKeyIHVSTBDXABPLPN-UHFFFAOYSA-N
XLogP3.08
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.02
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-3-nitrophenylacetic Acid
CID 1501909
2-(4-Chloro-3-nitrophenyl)-2,2-difluoroacetic acid
CID 23125473
2-(2-Chloro-4-fluoro-5-nitrophenyl)propanoic acid
CID 54017975
2,6-Dichloro-3-nitrophenylacetic acid
CID 54265437
2-(4-Chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid
CID 66781640
2-(2-Chloro-3-nitrophenyl)acetic acid
CID 68856498
2-(2-Chloro-4-fluoro-5-nitrophenyl)acetic acid
CID 68983333
2-Chloro-6-fluoro-3-nitrobenzeneacetic acid
CID 69693338
2-(5-Chloro-2-fluoro-4-nitrophenyl)acetic Acid
CID 130275293
Methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate
CID 164549914
2-(2-Chloro-6-nitrophenyl)-2,2-difluoroacetic acid
CID 165828365
2-(3-Amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid
CID 166132504

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid (CID 166132522) is 2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid is O=C(O)C(F)(F)c1cc(Cl)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid?
The InChIKey is IHVSTBDXABPLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2F2NO4/c9-3-1-4(8(11,12)7(14)15)6(10)5(2-3)13(16)17/h1-2H,(H,14,15).
What are the key properties of 2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid?
2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid has a molecular weight of 286.02 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-3-nitrophenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 166132522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).