2,2,2-trichloroacetic acid

C2HCl3O2 — CID 6421

💊View drug profile → trichloroacetic acid
IUPAC2,2,2-trichloroacetic acid
SMILESO=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChIKeyYNJBWRMUSHSURL-UHFFFAOYSA-N
MW163.39 g/mol
LogP1.44
Rot. Bonds

About 2,2,2-trichloroacetic acid

2,2,2-trichloroacetic acid (PubChem CID 6421) has the molecular formula C2HCl3O2 and a molecular weight of 163.39 g/mol. Its IUPAC name is 2,2,2-trichloroacetic acid.

Molecular Properties

Compound Name2,2,2-trichloroacetic acid
PubChem CID6421
Molecular FormulaC2HCl3O2
Molecular Weight163.39 g/mol
Exact Mass161.90
IUPAC Name2,2,2-trichloroacetic acid
SMILESO=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChIKeyYNJBWRMUSHSURL-UHFFFAOYSA-N
XLogP1.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Sodium Trichloroacetate
CID 23681045
Dichlorofluoroacetic acid
CID 67712
2,2,2-Trichloroacetate
CID 119236
Rubidium Trichloroacetate
CID 23719075
Potassium trichloroacetate
CID 23693930
Acetic acid, 2,2,2-trichloro-, lithium salt (1:1)
CID 23678423
CID 23223116
CID 23223116
Trichloroacetic acid-1-13C
CID 14932067
Trichloro(2-~13~C)acetic acid
CID 71309434
Cesium trichloroacetate
CID 23690084
Trichlorperoxyessigsaure
CID 13629106
Tetrachloroacetic acid
CID 15205452

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroacetic acid?
The IUPAC name of 2,2,2-trichloroacetic acid (CID 6421) is 2,2,2-trichloroacetic acid.
What is the SMILES notation for 2,2,2-trichloroacetic acid?
The canonical SMILES for 2,2,2-trichloroacetic acid is O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroacetic acid?
The InChIKey is YNJBWRMUSHSURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7).
What are the key properties of 2,2,2-trichloroacetic acid?
2,2,2-trichloroacetic acid has a molecular weight of 163.39 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroacetic acid is sourced from PubChem (CID 6421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).