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

C16H17ClFNO — CID 2442137

IUPAC2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C16H17ClFNO/c1-11-9-15(16(20)10-17)12(2)19(11)8-7-13-3-5-14(18)6-4-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyHNAVZTPPCSBHJP-UHFFFAOYSA-N
MW293.77 g/mol
LogP3.91
Rot. Bonds5

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

2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2442137) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is 2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2442137
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C16H17ClFNO/c1-11-9-15(16(20)10-17)12(2)19(11)8-7-13-3-5-14(18)6-4-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyHNAVZTPPCSBHJP-UHFFFAOYSA-N
XLogP3.91
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 2442137) is 2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1CCc1ccc(F)cc1.
What is the InChIKey of 2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is HNAVZTPPCSBHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-11-9-15(16(20)10-17)12(2)19(11)8-7-13-3-5-14(18)6-4-13/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 293.77 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2442137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).