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

C14H13ClFNO — CID 705254

IUPAC2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C14H13ClFNO/c1-9-6-13(14(18)8-15)10(2)17(9)12-5-3-4-11(16)7-12/h3-7H,8H2,1-2H3
InChIKeyUMSNWZWJTFGFSJ-UHFFFAOYSA-N
MW265.71 g/mol
LogP3.65
Rot. Bonds3

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

2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 705254) has the molecular formula C14H13ClFNO and a molecular weight of 265.71 g/mol. Its IUPAC name is 2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID705254
Molecular FormulaC14H13ClFNO
Molecular Weight265.71 g/mol
Exact Mass265.07
IUPAC Name2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C14H13ClFNO/c1-9-6-13(14(18)8-15)10(2)17(9)12-5-3-4-11(16)7-12/h3-7H,8H2,1-2H3
InChIKeyUMSNWZWJTFGFSJ-UHFFFAOYSA-N
XLogP3.65
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 53.65
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-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 705254) is 2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1-c1cccc(F)c1.
What is the InChIKey of 2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is UMSNWZWJTFGFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO/c1-9-6-13(14(18)8-15)10(2)17(9)12-5-3-4-11(16)7-12/h3-7H,8H2,1-2H3.
What are the key properties of 2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 265.71 g/mol, XLogP of 3.65, 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-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 705254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).