2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone

C18H28Cl3NO — CID 154186385

IUPAC2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone
SMILESCCCCCCCCCCCCn1cccc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H28Cl3NO/c1-2-3-4-5-6-7-8-9-10-11-14-22-15-12-13-16(22)17(23)18(19,20)21/h12-13,15H,2-11,14H2,1H3
InChIKeyGCUWTVVGDMDEPX-UHFFFAOYSA-N
MW380.79 g/mol
LogP6.96
Rot. Bonds12

About 2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone

2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone (PubChem CID 154186385) has the molecular formula C18H28Cl3NO and a molecular weight of 380.79 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone
PubChem CID154186385
Molecular FormulaC18H28Cl3NO
Molecular Weight380.79 g/mol
Exact Mass379.12
IUPAC Name2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone
SMILESCCCCCCCCCCCCn1cccc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H28Cl3NO/c1-2-3-4-5-6-7-8-9-10-11-14-22-15-12-13-16(22)17(23)18(19,20)21/h12-13,15H,2-11,14H2,1H3
InChIKeyGCUWTVVGDMDEPX-UHFFFAOYSA-N
XLogP6.96
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.79
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone 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 2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone (CID 154186385) is 2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone is CCCCCCCCCCCCn1cccc1C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone?
The InChIKey is GCUWTVVGDMDEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl3NO/c1-2-3-4-5-6-7-8-9-10-11-14-22-15-12-13-16(22)17(23)18(19,20)21/h12-13,15H,2-11,14H2,1H3.
What are the key properties of 2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone?
2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone has a molecular weight of 380.79 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(1-dodecylpyrrol-2-yl)ethanone is sourced from PubChem (CID 154186385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).