Butanoic acid, heptafluoro-, 1-[[hexahydro-1,3-dimethyl-5-(1-methylbutyl)-2,4,6-trioxo-5-pyrimidinyl]methyl]-1,2-ethanediyl ester
Basic information
- CAS
55538-88-0- Standard SMILES
CCCC(C)C1(CC(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N(C)C(=O)N(C)C1=O- InChIKey
RIDXVHFWBULNNE-UHFFFAOYSA-N- Molecular formula
- C22H22F14N2O7
- Average molar mass
- 692.4 g/mol
- Monoisotopic mass
- 692.1203453
Names & identifiers
- Preferred name
- Butanoic acid, heptafluoro-, 1-[[hexahydro-1,3-dimethyl-5-(1-methylbutyl)-2,4,6-trioxo-5-pyrimidinyl]methyl]-1,2-ethanediyl ester
- IUPAC
- [3-(1,3-dimethyl-2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propyl] 2,2,3,3,4,4,4-heptafluorobutanoate
Names & synonyms
Butanoic acid, heptafluoro-, 1-[[hexahydro-1,3-dimethyl-5-(1-methylbutyl)-2,4,6-trioxo-5-pyrimidinyl]methyl]-1,2-ethanediyl esterRIDXVHFWBULNNE-UHFFFAOYSA-NDTXSID20104538855538-88-0[3-(1,3-Dimethyl-2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)-2-(perfluorobutanoyloxy)propyl] perfluorobutanoate2-[1,3-Dimethyl-5-(1-methylbutyl)-2,4,6-trioxohexahydro-5-pyrimidinyl]-1-([(2,2,3,3,4,4,4-heptafluorobutanoyl)oxy]methyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate #
Database identifiers
- CAS
55538-88-0- PubChem CID
- 598237
- DTXSID
DTXSID201045388- Nikkaji
- J526.029I
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 14
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,160
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Compound notes
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