Atropic acid, 4'-(trifluoromethyl)-, 3-tropanyl ester, quarterhydrate
Basic information
- CAS
64048-79-9- Standard SMILES
C=C(C(=O)OC1CC2CCC(C1)N2C)c1ccc(C(F)(F)F)cc1.C=C(C(=O)OC1CC2CCC(C1)N2C)c1ccc(C(F)(F)F)cc1.C=C(C(=O)OC1CC2CCC(C1)N2C)c1ccc(C(F)(F)F)cc1.C=C(C(=O)OC1CC2CCC(C1)N2C)c1ccc(C(F)(F)F)cc1.O- InChIKey
JODMGWMPQPXDHV-UHFFFAOYSA-N- Molecular formula
- C72H82F12N4O9
- Average molar mass
- 1,375.4 g/mol
- Monoisotopic mass
- 1,374.5890182
Names & identifiers
- Preferred name
- Atropic acid, 4'-(trifluoromethyl)-, 3-tropanyl ester, quarterhydrate
- IUPAC
- tetrakis((8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-[4-(trifluoromethyl)phenyl]prop-2-enoate);hydrate
Names & synonyms
64048-79-9ATROPIC ACID, 4'-(TRIFLUOROMETHYL)-, 3-TROPANYL ESTER, QUARTERHYDRATERefChem:10773473-Tropanyl 4'-(trifluoromethyl)atropate quarterhydrate4'-(Trifluoromethyl)atropic acid, 3-tropanyl ester, quarterhydrate
Database identifiers
- CAS
64048-79-9- PubChem CID
- 46823
Properties
Computed structural properties
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 25
- Rotatable bonds
- 16
- Heavy atoms
- 97
- Formal charge
- 0
- Complexity
- 483
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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