1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate

C8H8F5NO4 — CID 533796

IUPAC1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
SMILESCCOC(=O)N1C(F)(F)C1(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H8F5NO4/c1-3-18-5(16)14-6(4(15)17-2,7(9,10)11)8(14,12)13/h3H2,1-2H3
InChIKeyPEZIEUQRBBZGLH-UHFFFAOYSA-N
MW277.14 g/mol
LogP1.53
Rot. Bonds2

About 1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate

1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate (PubChem CID 533796) has the molecular formula C8H8F5NO4 and a molecular weight of 277.14 g/mol. Its IUPAC name is 1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
PubChem CID533796
Molecular FormulaC8H8F5NO4
Molecular Weight277.14 g/mol
Exact Mass277.04
IUPAC Name1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
SMILESCCOC(=O)N1C(F)(F)C1(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H8F5NO4/c1-3-18-5(16)14-6(4(15)17-2,7(9,10)11)8(14,12)13/h3H2,1-2H3
InChIKeyPEZIEUQRBBZGLH-UHFFFAOYSA-N
XLogP1.53
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1,2-Aziridinedicarboxylic acid, 2-(trifluoromethyl)-, diethyl ester
CID 12118404
diethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
CID 101338000
1-O-tert-butyl 2-O-methyl 2-(trifluoromethyl)aziridine-1,2-dicarboxylate
CID 121597366
dimethyl (2S)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
CID 125507279
dimethyl (2R)-2-(trifluoromethyl)aziridine-1,2-dicarboxylate
CID 125507280

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate (CID 533796) is 1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate is CCOC(=O)N1C(F)(F)C1(C(=O)OC)C(F)(F)F.
What is the InChIKey of 1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate?
The InChIKey is PEZIEUQRBBZGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F5NO4/c1-3-18-5(16)14-6(4(15)17-2,7(9,10)11)8(14,12)13/h3H2,1-2H3.
What are the key properties of 1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate?
1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate has a molecular weight of 277.14 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-methyl 3,3-difluoro-2-(trifluoromethyl)aziridine-1,2-dicarboxylate is sourced from PubChem (CID 533796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).