ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate

C13H14F3NO3 — CID 72952545

IUPACethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)N1c1ccc(OC)cc1
InChIInChI=1S/C13H14F3NO3/c1-3-20-12(18)10-11(13(14,15)16)17(10)8-4-6-9(19-2)7-5-8/h4-7,10-11H,3H2,1-2H3
InChIKeyNSKQVEDEXPXSKI-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.38
Rot. Bonds4

About ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate

ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate (PubChem CID 72952545) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate
PubChem CID72952545
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Nameethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)N1c1ccc(OC)cc1
InChIInChI=1S/C13H14F3NO3/c1-3-20-12(18)10-11(13(14,15)16)17(10)8-4-6-9(19-2)7-5-8/h4-7,10-11H,3H2,1-2H3
InChIKeyNSKQVEDEXPXSKI-UHFFFAOYSA-N
XLogP2.38
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate?
The IUPAC name of ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate (CID 72952545) is ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate is CCOC(=O)C1C(C(F)(F)F)N1c1ccc(OC)cc1.
What is the InChIKey of ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate?
The InChIKey is NSKQVEDEXPXSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-3-20-12(18)10-11(13(14,15)16)17(10)8-4-6-9(19-2)7-5-8/h4-7,10-11H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate?
ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate has a molecular weight of 289.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate is sourced from PubChem (CID 72952545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).