2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate

C16H19Cl3O2 — CID 132507393

IUPAC2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate
SMILESO=C(OCC(Cl)(Cl)Cl)C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C16H19Cl3O2/c17-16(18,19)11-21-15(20)14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11H2
InChIKeyLJEHQOQOHHRWMF-UHFFFAOYSA-N
MW349.69 g/mol
LogP5.26
Rot. Bonds4

About 2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate

2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate (PubChem CID 132507393) has the molecular formula C16H19Cl3O2 and a molecular weight of 349.69 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate
PubChem CID132507393
Molecular FormulaC16H19Cl3O2
Molecular Weight349.69 g/mol
Exact Mass348.05
IUPAC Name2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate
SMILESO=C(OCC(Cl)(Cl)Cl)C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C16H19Cl3O2/c17-16(18,19)11-21-15(20)14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11H2
InChIKeyLJEHQOQOHHRWMF-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.69
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate?
The IUPAC name of 2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate (CID 132507393) is 2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate?
The canonical SMILES for 2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate is O=C(OCC(Cl)(Cl)Cl)C(c1ccccc1)C1CCCCC1.
What is the InChIKey of 2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate?
The InChIKey is LJEHQOQOHHRWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3O2/c17-16(18,19)11-21-15(20)14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11H2.
What are the key properties of 2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate?
2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate has a molecular weight of 349.69 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate is sourced from PubChem (CID 132507393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).