(2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate

C11H12Cl2O2 — CID 102048315

IUPAC(2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate
SMILES[2H]C(Cl)(Cl)COC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C11H12Cl2O2/c1-8-2-4-9(5-3-8)6-11(14)15-7-10(12)13/h2-5,10H,6-7H2,1H3/i10D
InChIKeyXBPCESXEPRIQJD-MMIHMFRQSA-N
MW248.13 g/mol
LogP2.88
Rot. Bonds4

About (2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate

(2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate (PubChem CID 102048315) has the molecular formula C11H12Cl2O2 and a molecular weight of 248.13 g/mol. Its IUPAC name is (2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name(2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate
PubChem CID102048315
Molecular FormulaC11H12Cl2O2
Molecular Weight248.13 g/mol
Exact Mass247.03
IUPAC Name(2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate
SMILES[2H]C(Cl)(Cl)COC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C11H12Cl2O2/c1-8-2-4-9(5-3-8)6-11(14)15-7-10(12)13/h2-5,10H,6-7H2,1H3/i10D
InChIKeyXBPCESXEPRIQJD-MMIHMFRQSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 52.88
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-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate?
The IUPAC name of (2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate (CID 102048315) is (2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate.
What is the SMILES notation for (2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate?
The canonical SMILES for (2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate is [2H]C(Cl)(Cl)COC(=O)Cc1ccc(C)cc1.
What is the InChIKey of (2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate?
The InChIKey is XBPCESXEPRIQJD-MMIHMFRQSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-8-2-4-9(5-3-8)6-11(14)15-7-10(12)13/h2-5,10H,6-7H2,1H3/i10D.
What are the key properties of (2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate?
(2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate has a molecular weight of 248.13 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-2-deuterioethyl) 2-(4-methylphenyl)acetate is sourced from PubChem (CID 102048315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).