1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one

C16H21F2NO — CID 79069321

IUPAC1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
SMILESCCC(C)(C(=O)Cc1cc(F)ccc1F)N1CCCC1
InChIInChI=1S/C16H21F2NO/c1-3-16(2,19-8-4-5-9-19)15(20)11-12-10-13(17)6-7-14(12)18/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyLFAHJJDCGOBZLI-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.34
Rot. Bonds5

About 1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one

1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one (PubChem CID 79069321) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
PubChem CID79069321
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
SMILESCCC(C)(C(=O)Cc1cc(F)ccc1F)N1CCCC1
InChIInChI=1S/C16H21F2NO/c1-3-16(2,19-8-4-5-9-19)15(20)11-12-10-13(17)6-7-14(12)18/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyLFAHJJDCGOBZLI-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-one
CID 79060051
1-(2,5-difluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 79065201
1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-one
CID 103039428
1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one
CID 114964075
1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
CID 79068763
1-(2,4-difluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-one
CID 79060507
1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
CID 79069554
1-(2-chloro-5-fluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 105394302
1-(3-fluorophenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
CID 79069623
3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine
CID 79051217
1-(2,5-dichlorophenyl)-3-methyl-3-morpholin-4-ylpentan-2-one
CID 79057317
4-methyl-4-piperidin-1-ylhexan-3-one
CID 79069360

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one?
The IUPAC name of 1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one (CID 79069321) is 1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one is CCC(C)(C(=O)Cc1cc(F)ccc1F)N1CCCC1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one?
The InChIKey is LFAHJJDCGOBZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-3-16(2,19-8-4-5-9-19)15(20)11-12-10-13(17)6-7-14(12)18/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one?
1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one has a molecular weight of 281.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one is sourced from PubChem (CID 79069321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).