2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one

C13H14Cl3NO2 — CID 83153983

IUPAC2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one
SMILESCC(C(=O)c1cc(C(=O)C(Cl)(Cl)Cl)n(C)c1)C1CC1
InChIInChI=1S/C13H14Cl3NO2/c1-7(8-3-4-8)11(18)9-5-10(17(2)6-9)12(19)13(14,15)16/h5-8H,3-4H2,1-2H3
InChIKeyGEJFYDHDAPXHAS-UHFFFAOYSA-N
MW322.62 g/mol
LogP3.81
Rot. Bonds4

About 2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one

2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one (PubChem CID 83153983) has the molecular formula C13H14Cl3NO2 and a molecular weight of 322.62 g/mol. Its IUPAC name is 2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one
PubChem CID83153983
Molecular FormulaC13H14Cl3NO2
Molecular Weight322.62 g/mol
Exact Mass321.01
IUPAC Name2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one
SMILESCC(C(=O)c1cc(C(=O)C(Cl)(Cl)Cl)n(C)c1)C1CC1
InChIInChI=1S/C13H14Cl3NO2/c1-7(8-3-4-8)11(18)9-5-10(17(2)6-9)12(19)13(14,15)16/h5-8H,3-4H2,1-2H3
InChIKeyGEJFYDHDAPXHAS-UHFFFAOYSA-N
XLogP3.81
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one (CID 83153983) is 2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one is CC(C(=O)c1cc(C(=O)C(Cl)(Cl)Cl)n(C)c1)C1CC1.
What is the InChIKey of 2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one?
The InChIKey is GEJFYDHDAPXHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO2/c1-7(8-3-4-8)11(18)9-5-10(17(2)6-9)12(19)13(14,15)16/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one?
2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one has a molecular weight of 322.62 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 83153983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).