2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C14H12Cl2FNO — CID 705252

IUPAC2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12Cl2FNO/c1-8-5-11(14(19)7-15)9(2)18(8)10-3-4-13(17)12(16)6-10/h3-6H,7H2,1-2H3
InChIKeyXHERGMMKGRYSNC-UHFFFAOYSA-N
MW300.16 g/mol
LogP4.31
Rot. Bonds3

About 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 705252) has the molecular formula C14H12Cl2FNO and a molecular weight of 300.16 g/mol. Its IUPAC name is 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID705252
Molecular FormulaC14H12Cl2FNO
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12Cl2FNO/c1-8-5-11(14(19)7-15)9(2)18(8)10-3-4-13(17)12(16)6-10/h3-6H,7H2,1-2H3
InChIKeyXHERGMMKGRYSNC-UHFFFAOYSA-N
XLogP4.31
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 705252) is 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is XHERGMMKGRYSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FNO/c1-8-5-11(14(19)7-15)9(2)18(8)10-3-4-13(17)12(16)6-10/h3-6H,7H2,1-2H3.
What are the key properties of 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 300.16 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 705252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).