1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione

C13H13F2NO2 — CID 94270185

IUPAC1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO2/c14-10-5-4-9(8-11(10)15)12(17)2-1-3-13(18)16-6-7-16/h4-5,8H,1-3,6-7H2
InChIKeyDJSQMYYUOQACAD-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.16
Rot. Bonds5

About 1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione

1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione (PubChem CID 94270185) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione
PubChem CID94270185
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO2/c14-10-5-4-9(8-11(10)15)12(17)2-1-3-13(18)16-6-7-16/h4-5,8H,1-3,6-7H2
InChIKeyDJSQMYYUOQACAD-UHFFFAOYSA-N
XLogP2.16
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
5-(3,4-difluorophenyl)-5-oxopentanoate
CID 7009057
1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119415843
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
1-(4-acetylpiperazin-1-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-dione
CID 110344524
1-[4-(3,4-difluorophenyl)-4-oxobutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118095
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981002
1-(4-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 110298115

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione?
The IUPAC name of 1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione (CID 94270185) is 1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione.
What is the SMILES notation for 1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione?
The canonical SMILES for 1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione is O=C(CCCC(=O)N1CC1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione?
The InChIKey is DJSQMYYUOQACAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c14-10-5-4-9(8-11(10)15)12(17)2-1-3-13(18)16-6-7-16/h4-5,8H,1-3,6-7H2.
What are the key properties of 1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione?
1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione has a molecular weight of 253.25 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione is sourced from PubChem (CID 94270185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).