benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate

C23H17FN2O2 — CID 162410862

IUPACbenzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate
SMILESN#Cc1ccc(C2(c3ccccc3)C(F)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H17FN2O2/c24-21-23(19-9-5-2-6-10-19,20-13-11-17(15-25)12-14-20)26(21)22(27)28-16-18-7-3-1-4-8-18/h1-14,21H,16H2
InChIKeyVYVQJDCHTBCLNA-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.75
Rot. Bonds4

About benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate

benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate (PubChem CID 162410862) has the molecular formula C23H17FN2O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate
PubChem CID162410862
Molecular FormulaC23H17FN2O2
Molecular Weight372.40 g/mol
Exact Mass372.13
IUPAC Namebenzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate
SMILESN#Cc1ccc(C2(c3ccccc3)C(F)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H17FN2O2/c24-21-23(19-9-5-2-6-10-19,20-13-11-17(15-25)12-14-20)26(21)22(27)28-16-18-7-3-1-4-8-18/h1-14,21H,16H2
InChIKeyVYVQJDCHTBCLNA-UHFFFAOYSA-N
XLogP4.75
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.75
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 benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate?
The IUPAC name of benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate (CID 162410862) is benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate.
What is the SMILES notation for benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate?
The canonical SMILES for benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate is N#Cc1ccc(C2(c3ccccc3)C(F)N2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate?
The InChIKey is VYVQJDCHTBCLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O2/c24-21-23(19-9-5-2-6-10-19,20-13-11-17(15-25)12-14-20)26(21)22(27)28-16-18-7-3-1-4-8-18/h1-14,21H,16H2.
What are the key properties of benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate?
benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate is sourced from PubChem (CID 162410862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).