1-Isoquinolineacetic acid, alpha,alpha-difluoro-, ethyl ester
Basic information
- CAS
1397008-62-6- Standard SMILES
CCOC(=O)C(F)(F)c1nccc2ccccc12- InChIKey
RCNSOGZUSLNGOI-UHFFFAOYSA-N- Molecular formula
- C13H11F2NO2
- Average molar mass
- 251.23 g/mol
- Monoisotopic mass
- 251.07578492
Names & identifiers
- Preferred name
- 1-Isoquinolineacetic acid, alpha,alpha-difluoro-, ethyl ester
- IUPAC
- ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate
Names & synonyms
1397008-62-61-Isoquinolineacetic acid, alpha,alpha-difluoro-, ethyl esterRefChem:231183DTXSID201215745Ethyl difluoro(isoquinolin-1-yl)acetate1-Isoquinolineacetic acid, |A,|A-difluoro-, ethyl ester1-Isoquinolineacetic acid, I+/-,I+/--difluoro-, ethyl ester
Database identifiers
- CAS
1397008-62-6- PubChem CID
- 71479705
- DTXSID
DTXSID201215745- Nikkaji
- J3.118.457F
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 309
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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