1-octanaminium, n-(carboxymethyl)-n,n-dimethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, hydroxide, inner salt
Basic information
- CAS
145441-31-2- Standard SMILES
C[N+](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]- InChIKey
GAEUOVYQCKBCJA-UHFFFAOYSA-N- Molecular formula
- C12H12F13NO2
- Average molar mass
- 449.21 g/mol
- Monoisotopic mass
- 449.0660447
Names & identifiers
- Preferred name
- 1-octanaminium, n-(carboxymethyl)-n,n-dimethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, hydroxide, inner salt
- IUPAC
- 2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate
Names & synonyms
145441-31-2N,N-Dimethyl-N-(2-F-hexylethyl)ammonioacetate1-Octanaminium, N-(carboxymethyl)-N,N-dimethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, hydroxide, inner saltDTXSID30163036RefChem:232537DTXCID6085527N-(Carboxymethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-N,N -dimethyl-1-Octanaminium Inner2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetateN-(Carboxymethyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-N ,N -dimethyl-1-Octanaminium, InnerNS00134249[Dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate
Database identifiers
- CAS
145441-31-2- PubChem CID
- 3073036
- DTXSID
DTXSID30163036- Nikkaji
- J535.887F
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 40.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 577
Experimental & physicochemical properties
PFAS
PFAS -> Cationic/Zwitterionic PFAS AFFF
PFAS -> Fluorotelomer based substances
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS -> Cationic/Zwitterionic PFAS AFFF
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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