N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine

C13H17FN2 — CID 153346213

IUPACN-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine
SMILESCC/C(C)=N/c1ccc(F)c(C2CN2)c1C
InChIInChI=1S/C13H17FN2/c1-4-8(2)16-11-6-5-10(14)13(9(11)3)12-7-15-12/h5-6,12,15H,4,7H2,1-3H3/b16-8+
InChIKeyWNEWPOLFIRITLI-LZYBPNLTSA-N
MW220.29 g/mol
LogP3.28
Rot. Bonds3

About N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine

N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine (PubChem CID 153346213) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine.

Molecular Properties

Compound NameN-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine
PubChem CID153346213
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC NameN-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine
SMILESCC/C(C)=N/c1ccc(F)c(C2CN2)c1C
InChIInChI=1S/C13H17FN2/c1-4-8(2)16-11-6-5-10(14)13(9(11)3)12-7-15-12/h5-6,12,15H,4,7H2,1-3H3/b16-8+
InChIKeyWNEWPOLFIRITLI-LZYBPNLTSA-N
XLogP3.28
TPSA34.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine?
The IUPAC name of N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine (CID 153346213) is N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine.
What is the SMILES notation for N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine?
The canonical SMILES for N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine is CC/C(C)=N/c1ccc(F)c(C2CN2)c1C.
What is the InChIKey of N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine?
The InChIKey is WNEWPOLFIRITLI-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H17FN2/c1-4-8(2)16-11-6-5-10(14)13(9(11)3)12-7-15-12/h5-6,12,15H,4,7H2,1-3H3/b16-8+.
What are the key properties of N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine?
N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine has a molecular weight of 220.29 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aziridin-2-yl)-4-fluoro-2-methylphenyl]butan-2-imine is sourced from PubChem (CID 153346213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).