1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione

C13H14FNO2 — CID 82116552

IUPAC1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CC2)ccc1F
InChIInChI=1S/C13H14FNO2/c1-9-8-10(2-3-11(9)14)12(16)4-5-13(17)15-6-7-15/h2-3,8H,4-7H2,1H3
InChIKeyKBFUSGMPPMEDNZ-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.94
Rot. Bonds4

About 1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione

1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione (PubChem CID 82116552) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
PubChem CID82116552
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CC2)ccc1F
InChIInChI=1S/C13H14FNO2/c1-9-8-10(2-3-11(9)14)12(16)4-5-13(17)15-6-7-15/h2-3,8H,4-7H2,1H3
InChIKeyKBFUSGMPPMEDNZ-UHFFFAOYSA-N
XLogP1.94
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.94
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-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110366424
methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801297
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
1-(4-fluoro-3-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050231
1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 55589151
1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione
CID 94270185
1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 78850097
1-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 87042241
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110804143
1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 62619864
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
2-[4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9405198

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione (CID 82116552) is 1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione is Cc1cc(C(=O)CCC(=O)N2CC2)ccc1F.
What is the InChIKey of 1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione?
The InChIKey is KBFUSGMPPMEDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-9-8-10(2-3-11(9)14)12(16)4-5-13(17)15-6-7-15/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione?
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione has a molecular weight of 235.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 82116552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).