6-chlorohexyl 2,2,2-trichloroacetate

C8H12Cl4O2 — CID 13030378

IUPAC6-chlorohexyl 2,2,2-trichloroacetate
SMILESO=C(OCCCCCCCl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl4O2/c9-5-3-1-2-4-6-14-7(13)8(10,11)12/h1-6H2
InChIKeySCWOHXIWHLOZJV-UHFFFAOYSA-N
MW281.99 g/mol
LogP3.70
Rot. Bonds6

About 6-chlorohexyl 2,2,2-trichloroacetate

6-chlorohexyl 2,2,2-trichloroacetate (PubChem CID 13030378) has the molecular formula C8H12Cl4O2 and a molecular weight of 281.99 g/mol. Its IUPAC name is 6-chlorohexyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name6-chlorohexyl 2,2,2-trichloroacetate
PubChem CID13030378
Molecular FormulaC8H12Cl4O2
Molecular Weight281.99 g/mol
Exact Mass279.96
IUPAC Name6-chlorohexyl 2,2,2-trichloroacetate
SMILESO=C(OCCCCCCCl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl4O2/c9-5-3-1-2-4-6-14-7(13)8(10,11)12/h1-6H2
InChIKeySCWOHXIWHLOZJV-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.99
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chlorohexyl 2,2,2-trichloroacetate?
The IUPAC name of 6-chlorohexyl 2,2,2-trichloroacetate (CID 13030378) is 6-chlorohexyl 2,2,2-trichloroacetate.
What is the SMILES notation for 6-chlorohexyl 2,2,2-trichloroacetate?
The canonical SMILES for 6-chlorohexyl 2,2,2-trichloroacetate is O=C(OCCCCCCCl)C(Cl)(Cl)Cl.
What is the InChIKey of 6-chlorohexyl 2,2,2-trichloroacetate?
The InChIKey is SCWOHXIWHLOZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl4O2/c9-5-3-1-2-4-6-14-7(13)8(10,11)12/h1-6H2.
What are the key properties of 6-chlorohexyl 2,2,2-trichloroacetate?
6-chlorohexyl 2,2,2-trichloroacetate has a molecular weight of 281.99 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl 2,2,2-trichloroacetate is sourced from PubChem (CID 13030378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).