ethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate

C14H15Cl3FNO5S — CID 134884004

IUPACethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1(C)C(c2ccc(F)cc2)N1S(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H15Cl3FNO5S/c1-3-23-12(20)13(2)11(9-4-6-10(18)7-5-9)19(13)25(21,22)24-8-14(15,16)17/h4-7,11H,3,8H2,1-2H3
InChIKeyMBRQPTGBNYWVDO-UHFFFAOYSA-N
MW434.70 g/mol
LogP3.14
Rot. Bonds6

About ethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate

ethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate (PubChem CID 134884004) has the molecular formula C14H15Cl3FNO5S and a molecular weight of 434.70 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate
PubChem CID134884004
Molecular FormulaC14H15Cl3FNO5S
Molecular Weight434.70 g/mol
Exact Mass432.97
IUPAC Nameethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1(C)C(c2ccc(F)cc2)N1S(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H15Cl3FNO5S/c1-3-23-12(20)13(2)11(9-4-6-10(18)7-5-9)19(13)25(21,22)24-8-14(15,16)17/h4-7,11H,3,8H2,1-2H3
InChIKeyMBRQPTGBNYWVDO-UHFFFAOYSA-N
XLogP3.14
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.70
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate (CID 134884004) is ethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate is CCOC(=O)C1(C)C(c2ccc(F)cc2)N1S(=O)(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate?
The InChIKey is MBRQPTGBNYWVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3FNO5S/c1-3-23-12(20)13(2)11(9-4-6-10(18)7-5-9)19(13)25(21,22)24-8-14(15,16)17/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate?
ethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate has a molecular weight of 434.70 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2-methyl-1-(2,2,2-trichloroethoxysulfonyl)aziridine-2-carboxylate is sourced from PubChem (CID 134884004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).