(2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate

C8H9Cl3O2 — CID 135037202

IUPAC(2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate
SMILES[2H]C1=CCCC([2H])([2H])C1OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl3O2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2/i4D,5D2
InChIKeyFCKUQSZKVCGUON-GRRZFFPDSA-N
MW246.54 g/mol
LogP3.01
Rot. Bonds1

About (2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate

(2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate (PubChem CID 135037202) has the molecular formula C8H9Cl3O2 and a molecular weight of 246.54 g/mol. Its IUPAC name is (2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate.

Molecular Properties

Compound Name(2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate
PubChem CID135037202
Molecular FormulaC8H9Cl3O2
Molecular Weight246.54 g/mol
Exact Mass244.99
IUPAC Name(2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate
SMILES[2H]C1=CCCC([2H])([2H])C1OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl3O2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2/i4D,5D2
InChIKeyFCKUQSZKVCGUON-GRRZFFPDSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.54
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate?
The IUPAC name of (2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate (CID 135037202) is (2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate.
What is the SMILES notation for (2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate?
The canonical SMILES for (2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate is [2H]C1=CCCC([2H])([2H])C1OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of (2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate?
The InChIKey is FCKUQSZKVCGUON-GRRZFFPDSA-N. The full InChI is InChI=1S/C8H9Cl3O2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2/i4D,5D2.
What are the key properties of (2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate?
(2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate has a molecular weight of 246.54 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trideuteriocyclohex-2-en-1-yl) 2,2,2-trichloroacetate is sourced from PubChem (CID 135037202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).