Basic information
- CAS
62237-94-9- Standard SMILES
O=C(NCC(OC(=O)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)F- InChIKey
NAEIJMBSQQFJIL-UHFFFAOYSA-N- Molecular formula
- C17H8F15NO5
- Average molar mass
- 591.22 g/mol
- Monoisotopic mass
- 591.0162948
Names & identifiers
- Preferred name
- Octopamine, tri-PFP
- IUPAC
- [4-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
- English name
- 3-Acetyl-1-methyl-1H-indole
- Molecular formula
- C17H8F15NO5
- Molecular weight
- 591.23
Names & synonyms
62237-94-9Octopamine, tri-PFPNAEIJMBSQQFJIL-UHFFFAOYSA-NDTXSID101353518Octopamine, N,O,O-(tris-PFP)-4-{2-[(Perfluoropropanoyl)amino]-1-[(perfluoropropanoyl)oxy]ethyl}phenyl perfluoropropanoate4-(2-[(2,2,3,3,3-Pentafluoropropanoyl)amino]-1-[(2,2,3,3,3-pentafluoropropanoyl)oxy]ethyl)phenyl 2,2,3,3,3-pentafluoropropanoate #3-Acetyl-1-methyl-1H-indolePropanoic acid, 2,2,3,3,3-pentafluoro-, 4-[1-(2,2,3,3,3-pentafluoro-1-oxopropoxy)-2-[(2,2,3,3,3-pentafluoro-1-oxopropyl)amino]ethyl]phenyl ester
Database identifiers
- CAS
62237-94-9- PubChem CID
- 577376
- DTXSID
DTXSID101353518- Nikkaji
- J542.586G
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 81.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 872
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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