ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate

C17H16FNO2 — CID 75230286

IUPACethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate
SMILESCCOC(=O)C1(F)C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C17H16FNO2/c1-2-21-16(20)17(18)15(13-9-5-3-6-10-13)19(17)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeyWPRDJKWXOQZSFN-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.48
Rot. Bonds4

About ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate

ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate (PubChem CID 75230286) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate
PubChem CID75230286
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Nameethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate
SMILESCCOC(=O)C1(F)C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C17H16FNO2/c1-2-21-16(20)17(18)15(13-9-5-3-6-10-13)19(17)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeyWPRDJKWXOQZSFN-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
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 ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate?
The IUPAC name of ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate (CID 75230286) is ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate?
The canonical SMILES for ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate is CCOC(=O)C1(F)C(c2ccccc2)N1c1ccccc1.
What is the InChIKey of ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate?
The InChIKey is WPRDJKWXOQZSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-2-21-16(20)17(18)15(13-9-5-3-6-10-13)19(17)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate?
ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-1,3-diphenylaziridine-2-carboxylate is sourced from PubChem (CID 75230286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).