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

C13H15ClFNO — CID 103042615

IUPAC2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone
SMILESCC1NCCC1C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFNO/c1-8-10(4-5-16-8)13(17)7-9-2-3-12(15)11(14)6-9/h2-3,6,8,10,16H,4-5,7H2,1H3
InChIKeyJXYBJMPBBQUBAH-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.59
Rot. Bonds3

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

2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone (PubChem CID 103042615) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone
PubChem CID103042615
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone
SMILESCC1NCCC1C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFNO/c1-8-10(4-5-16-8)13(17)7-9-2-3-12(15)11(14)6-9/h2-3,6,8,10,16H,4-5,7H2,1H3
InChIKeyJXYBJMPBBQUBAH-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Tert-butylamino)-1-(3-chlorophenyl)-2-methylpropan-1-one
CID 44542504
2-Pyrrolidinone, 5-((2-chlorophenyl)methyl)-3-methyl-
CID 3024925
2-Pyrrolidinone, 5-((2-chloro-6-fluorophenyl)methyl)-3-methyl-
CID 3024933
1-(3-Chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one
CID 103039479
2-(3-Chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 103039492
5-(2-Aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one
CID 103042575
5-Amino-1-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 103042624
5-Amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-one
CID 103042629
1-(3-Chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 103042658
4-Amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one
CID 103042659
3-Amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one
CID 103042661
6-Amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-one
CID 103042662

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone (CID 103042615) is 2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone is CC1NCCC1C(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone?
The InChIKey is JXYBJMPBBQUBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-8-10(4-5-16-8)13(17)7-9-2-3-12(15)11(14)6-9/h2-3,6,8,10,16H,4-5,7H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone?
2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone has a molecular weight of 255.72 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone is sourced from PubChem (CID 103042615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).