2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone

C13H13Cl3N2O — CID 162418328

IUPAC2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone
SMILESCC(C)(c1ccc[nH]1)c1ccc(C(=O)C(Cl)(Cl)Cl)[nH]1
InChIInChI=1S/C13H13Cl3N2O/c1-12(2,9-4-3-7-17-9)10-6-5-8(18-10)11(19)13(14,15)16/h3-7,17-18H,1-2H3
InChIKeyPWTLEHNILLBFAT-UHFFFAOYSA-N
MW319.62 g/mol
LogP4.22
Rot. Bonds3

About 2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone

2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone (PubChem CID 162418328) has the molecular formula C13H13Cl3N2O and a molecular weight of 319.62 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone
PubChem CID162418328
Molecular FormulaC13H13Cl3N2O
Molecular Weight319.62 g/mol
Exact Mass318.01
IUPAC Name2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone
SMILESCC(C)(c1ccc[nH]1)c1ccc(C(=O)C(Cl)(Cl)Cl)[nH]1
InChIInChI=1S/C13H13Cl3N2O/c1-12(2,9-4-3-7-17-9)10-6-5-8(18-10)11(19)13(14,15)16/h3-7,17-18H,1-2H3
InChIKeyPWTLEHNILLBFAT-UHFFFAOYSA-N
XLogP4.22
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.62
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone (CID 162418328) is 2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone is CC(C)(c1ccc[nH]1)c1ccc(C(=O)C(Cl)(Cl)Cl)[nH]1.
What is the InChIKey of 2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone?
The InChIKey is PWTLEHNILLBFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O/c1-12(2,9-4-3-7-17-9)10-6-5-8(18-10)11(19)13(14,15)16/h3-7,17-18H,1-2H3.
What are the key properties of 2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone?
2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone has a molecular weight of 319.62 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 162418328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).