[(2R)-1,1,1-trichloropropan-2-yl] propanoate

C6H9Cl3O2 — CID 6933249

IUPAC[(2R)-1,1,1-trichloropropan-2-yl] propanoate
SMILESCCC(=O)O[C@H](C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O2/c1-3-5(10)11-4(2)6(7,8)9/h4H,3H2,1-2H3/t4-/m1/s1
InChIKeyVXRBEUCXWCLGJH-SCSAIBSYSA-N
MW219.49 g/mol
LogP2.70
Rot. Bonds2

About [(2R)-1,1,1-trichloropropan-2-yl] propanoate

[(2R)-1,1,1-trichloropropan-2-yl] propanoate (PubChem CID 6933249) has the molecular formula C6H9Cl3O2 and a molecular weight of 219.49 g/mol. Its IUPAC name is [(2R)-1,1,1-trichloropropan-2-yl] propanoate.

Molecular Properties

Compound Name[(2R)-1,1,1-trichloropropan-2-yl] propanoate
PubChem CID6933249
Molecular FormulaC6H9Cl3O2
Molecular Weight219.49 g/mol
Exact Mass217.97
IUPAC Name[(2R)-1,1,1-trichloropropan-2-yl] propanoate
SMILESCCC(=O)O[C@H](C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3O2/c1-3-5(10)11-4(2)6(7,8)9/h4H,3H2,1-2H3/t4-/m1/s1
InChIKeyVXRBEUCXWCLGJH-SCSAIBSYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.49
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2R)-1,1,1-trichloropropan-2-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trichloropropan-2-yl] propanoate?
The IUPAC name of [(2R)-1,1,1-trichloropropan-2-yl] propanoate (CID 6933249) is [(2R)-1,1,1-trichloropropan-2-yl] propanoate.
What is the SMILES notation for [(2R)-1,1,1-trichloropropan-2-yl] propanoate?
The canonical SMILES for [(2R)-1,1,1-trichloropropan-2-yl] propanoate is CCC(=O)O[C@H](C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R)-1,1,1-trichloropropan-2-yl] propanoate?
The InChIKey is VXRBEUCXWCLGJH-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H9Cl3O2/c1-3-5(10)11-4(2)6(7,8)9/h4H,3H2,1-2H3/t4-/m1/s1.
What are the key properties of [(2R)-1,1,1-trichloropropan-2-yl] propanoate?
[(2R)-1,1,1-trichloropropan-2-yl] propanoate has a molecular weight of 219.49 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trichloropropan-2-yl] propanoate is sourced from PubChem (CID 6933249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).