Basic information
- CAS
53945-64-5- Standard SMILES
O=c1n(-c2ccccc2)c(=O)n2n1C1C3C4C5C3C2C5(F)C41- InChIKey
MCRDYFROONDLDI-UHFFFAOYSA-N- Molecular formula
- C16H12FN3O2
- Average molar mass
- 297.28 g/mol
- Monoisotopic mass
- 297.0913548
Names & identifiers
- Preferred name
- 1-Fluoro-6-phenyl-4,6,8-triazahexacyclo[7.4.0.0~2,12~.0~3,11~.0~4,8~.0~10,13~]tridecane-5,7-dione
- IUPAC
- 1-fluoro-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione
- English name
- 5,6,7,8-Ethanediylidene-1H-cyclobuta[d][1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, 5a-fluorohexahydro-2-phenyl- (9CI)
- Molecular formula
- C16H12FN3O2
- Molecular weight
- 297.28
Names & synonyms
53945-64-5NSC254938NSC 2549381-Fluoro-6-phenyl-4,6,8-triazahexacyclo[7.4.0.0~2,12~.0~3,11~.0~4,8~.0~10,13~]tridecane-5,7-dioneRCL T188611AKOS024329735NSC-2549385,6,7,8-Ethanediylidene-1H-cyclobuta[d][1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, 5a-fluorohexahydro-2-phenyl-5,6,7,8-Ethanediylidene-1H-cyclobuta[d][1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, 5a-fluorohexahydro-2-phenyl- (9CI)
Database identifiers
- CAS
53945-64-5- PubChem CID
- 429413
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 43.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 664
Physicochemical properties
- Boiling point
- 407.3 · 407.3±55.0 °C(Predicted)
- Density
- 1.8 · 1.80±0.1 g/cm3(Predicted)
- pka
- -1.36 · -1.36±0.40(Predicted)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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