1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one

C11H16Cl3NO2 — CID 123618610

IUPAC1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one
SMILESC=C(OCC(Cl)(Cl)Cl)C1CCCN1C(=O)CC
InChIInChI=1S/C11H16Cl3NO2/c1-3-10(16)15-6-4-5-9(15)8(2)17-7-11(12,13)14/h9H,2-7H2,1H3
InChIKeyMFSSANCWFUUMFI-UHFFFAOYSA-N
MW300.61 g/mol
LogP3.29
Rot. Bonds4

About 1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one

1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 123618610) has the molecular formula C11H16Cl3NO2 and a molecular weight of 300.61 g/mol. Its IUPAC name is 1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one
PubChem CID123618610
Molecular FormulaC11H16Cl3NO2
Molecular Weight300.61 g/mol
Exact Mass299.02
IUPAC Name1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one
SMILESC=C(OCC(Cl)(Cl)Cl)C1CCCN1C(=O)CC
InChIInChI=1S/C11H16Cl3NO2/c1-3-10(16)15-6-4-5-9(15)8(2)17-7-11(12,13)14/h9H,2-7H2,1H3
InChIKeyMFSSANCWFUUMFI-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.61
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one (CID 123618610) is 1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one is C=C(OCC(Cl)(Cl)Cl)C1CCCN1C(=O)CC.
What is the InChIKey of 1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is MFSSANCWFUUMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl3NO2/c1-3-10(16)15-6-4-5-9(15)8(2)17-7-11(12,13)14/h9H,2-7H2,1H3.
What are the key properties of 1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one?
1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 300.61 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2,2,2-trichloroethoxy)ethenyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 123618610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).