1,1,1-trichloropropan-2-yl 2-chloropropanoate

C6H8Cl4O2 — CID 12613756

IUPAC1,1,1-trichloropropan-2-yl 2-chloropropanoate
SMILESCC(Cl)C(=O)OC(C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl4O2/c1-3(7)5(11)12-4(2)6(8,9)10/h3-4H,1-2H3
InChIKeyWMNBUWLWPDCLRO-UHFFFAOYSA-N
MW253.94 g/mol
LogP2.92
Rot. Bonds2

About 1,1,1-trichloropropan-2-yl 2-chloropropanoate

1,1,1-trichloropropan-2-yl 2-chloropropanoate (PubChem CID 12613756) has the molecular formula C6H8Cl4O2 and a molecular weight of 253.94 g/mol. Its IUPAC name is 1,1,1-trichloropropan-2-yl 2-chloropropanoate.

Molecular Properties

Compound Name1,1,1-trichloropropan-2-yl 2-chloropropanoate
PubChem CID12613756
Molecular FormulaC6H8Cl4O2
Molecular Weight253.94 g/mol
Exact Mass251.93
IUPAC Name1,1,1-trichloropropan-2-yl 2-chloropropanoate
SMILESCC(Cl)C(=O)OC(C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl4O2/c1-3(7)5(11)12-4(2)6(8,9)10/h3-4H,1-2H3
InChIKeyWMNBUWLWPDCLRO-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.94
LogP ≤ 52.92
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 1,1,1-trichloropropan-2-yl 2-chloropropanoate?
The IUPAC name of 1,1,1-trichloropropan-2-yl 2-chloropropanoate (CID 12613756) is 1,1,1-trichloropropan-2-yl 2-chloropropanoate.
What is the SMILES notation for 1,1,1-trichloropropan-2-yl 2-chloropropanoate?
The canonical SMILES for 1,1,1-trichloropropan-2-yl 2-chloropropanoate is CC(Cl)C(=O)OC(C)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloropropan-2-yl 2-chloropropanoate?
The InChIKey is WMNBUWLWPDCLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl4O2/c1-3(7)5(11)12-4(2)6(8,9)10/h3-4H,1-2H3.
What are the key properties of 1,1,1-trichloropropan-2-yl 2-chloropropanoate?
1,1,1-trichloropropan-2-yl 2-chloropropanoate has a molecular weight of 253.94 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloropropan-2-yl 2-chloropropanoate is sourced from PubChem (CID 12613756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).