2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone

C13H15ClFNO2 — CID 114013162

IUPAC2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone
SMILESCOC1CNC(C(=O)Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H15ClFNO2/c1-18-9-6-12(16-7-9)13(17)5-8-2-3-10(14)11(15)4-8/h2-4,9,12,16H,5-7H2,1H3
InChIKeyXTJHRRBUYICWCH-UHFFFAOYSA-N
MW271.72 g/mol
LogP1.97
Rot. Bonds4

About 2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone

2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone (PubChem CID 114013162) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone
PubChem CID114013162
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone
SMILESCOC1CNC(C(=O)Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H15ClFNO2/c1-18-9-6-12(16-7-9)13(17)5-8-2-3-10(14)11(15)4-8/h2-4,9,12,16H,5-7H2,1H3
InChIKeyXTJHRRBUYICWCH-UHFFFAOYSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone (CID 114013162) is 2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone is COC1CNC(C(=O)Cc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone?
The InChIKey is XTJHRRBUYICWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-18-9-6-12(16-7-9)13(17)5-8-2-3-10(14)11(15)4-8/h2-4,9,12,16H,5-7H2,1H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone?
2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone has a molecular weight of 271.72 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone is sourced from PubChem (CID 114013162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).