2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid

C9H5Cl2F3O4 — CID 68862706

IUPAC2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C7H4Cl2O2.C2HF3O2/c8-4-2-1-3-5(9)6(4)7(10)11;3-2(4,5)1(6)7/h1-3H,(H,10,11);(H,6,7)
InChIKeyMTINVGHLCRYAGX-UHFFFAOYSA-N
MW305.04 g/mol
LogP3.32
Rot. Bonds1

About 2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid

2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68862706) has the molecular formula C9H5Cl2F3O4 and a molecular weight of 305.04 g/mol. Its IUPAC name is 2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID68862706
Molecular FormulaC9H5Cl2F3O4
Molecular Weight305.04 g/mol
Exact Mass303.95
IUPAC Name2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C7H4Cl2O2.C2HF3O2/c8-4-2-1-3-5(9)6(4)7(10)11;3-2(4,5)1(6)7/h1-3H,(H,10,11);(H,6,7)
InChIKeyMTINVGHLCRYAGX-UHFFFAOYSA-N
XLogP3.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.04
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid (CID 68862706) is 2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MTINVGHLCRYAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2O2.C2HF3O2/c8-4-2-1-3-5(9)6(4)7(10)11;3-2(4,5)1(6)7/h1-3H,(H,10,11);(H,6,7).
What are the key properties of 2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid?
2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 305.04 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68862706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).