Propanedioic acid, 2-(acetylamino)-2-[[4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl]methyl]-, 1-ethyl ester
Basic information
- CAS
92367-14-1- Standard SMILES
CCOC(=O)C(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)(NC(C)=O)C(=O)O- InChIKey
QCMGXLHMANTOKR-UHFFFAOYSA-N- Molecular formula
- C16H16F3N3O5
- Average molar mass
- 387.31 g/mol
- Monoisotopic mass
- 387.10420511
Names & identifiers
- Preferred name
- Propanedioic acid, 2-(acetylamino)-2-[[4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl]methyl]-, 1-ethyl ester
- IUPAC
- 2-acetamido-3-ethoxy-3-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanoic acid
Names & synonyms
DTXSID40110888392367-14-1Propanedioic acid, 2-(acetylamino)-2-[[4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl]methyl]-, 1-ethyl ester
Database identifiers
- CAS
92367-14-1- PubChem CID
- 165367448
- DTXSID
DTXSID401108883
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 638
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Compound notes
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