methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate

C17H16FNO2 — CID 24853847

IUPACmethyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate
SMILESCOC(=O)CN1C(F)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16FNO2/c1-21-15(20)12-19-16(18)17(19,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
InChIKeyIVQJOAGILANKRR-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.71
Rot. Bonds4

About methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate

methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate (PubChem CID 24853847) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate
PubChem CID24853847
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Namemethyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate
SMILESCOC(=O)CN1C(F)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16FNO2/c1-21-15(20)12-19-16(18)17(19,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
InChIKeyIVQJOAGILANKRR-UHFFFAOYSA-N
XLogP2.71
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate?
The IUPAC name of methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate (CID 24853847) is methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate?
The canonical SMILES for methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate is COC(=O)CN1C(F)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate?
The InChIKey is IVQJOAGILANKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-21-15(20)12-19-16(18)17(19,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3.
What are the key properties of methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate?
methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate has a molecular weight of 285.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-2,2-diphenylaziridin-1-yl)acetate is sourced from PubChem (CID 24853847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).