Basic information
- Standard SMILES
CC(C)C[C@@H]([NH3+])B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C([O-])C(F)(F)F- InChIKey
SRFQKJZNJYTMNI-AJQRTZQTSA-N- Molecular formula
- C17H29BF3NO4
- Average molar mass
- 379.2 g/mol
- Monoisotopic mass
- 379.2141731
Names & identifiers
- Preferred name
- (S)-3-Methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.02,6]dec-4-yl)-butylammonium trifluoroacetate
- IUPAC
- [(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium;2,2,2-trifluoroacetate
Names & synonyms
(S)-3-Methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.02,6]dec-4-yl)-butylammonium trifluoroacetate
Database identifiers
- PubChem CID
- 20823732
Properties
Computed structural properties
- Topological polar surface area
- 86.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 451
Related reactions
3 records
Compound notes
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