Basic information
- CAS
296886-61-8- Standard SMILES
FC(F)(F)C(F)(F)C(F)(F)c1nnc2ccc(N3CCOCC3)nn12- InChIKey
OBSMCEMJAVGBFT-UHFFFAOYSA-N- Molecular formula
- C12H10F7N5O
- Average molar mass
- 373.23 g/mol
- Monoisotopic mass
- 373.07735709
Names & identifiers
- Preferred name
- 3-(Heptafluoropropyl)-6-(morpholin-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
- IUPAC
- 4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine
Names & synonyms
3-(heptafluoropropyl)-6-(morpholin-4-yl)[1,2,4]triazolo[4,3-b]pyridazine296886-61-83-(1,1,2,2,3,3,3-Heptafluoropropyl)-6-(4-morpholinyl)[1,2,4]triazolo[4,3-b]pyridazine3-Heptafluoropropyl-6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholineSMR000009898MLS000072679MLS002534599CHEMBL1518984DTXSID90896272OBSMCEMJAVGBFT-UHFFFAOYSA-NHMS1681G17
Show more names
HMS2296N14STK760595AKOS000595626ST4047372NS00112156ST45331766AG-205/12908236SR-01000317454
Database identifiers
- CAS
296886-61-8- PubChem CID
- 607388
- DTXSID
DTXSID90896272- ChEMBL
CHEMBL1518984
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 55.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 485
Experimental & physicochemical properties
PFAS
PFAS -> OECD Category
PFAS -> Other/unspecified
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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