N-alpha-Heptafluorobutyryl-N-tele-ethoxycarbonylhistamine
Basic information
- CAS
71642-14-3- Standard SMILES
CCOC(=O)n1cnc(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1- InChIKey
PYSMIFRRXNRZAQ-UHFFFAOYSA-N- Molecular formula
- C12H12F7N3O3
- Average molar mass
- 379.23 g/mol
- Monoisotopic mass
- 379.07668839
Names & identifiers
- Preferred name
- N-alpha-Heptafluorobutyryl-N-tele-ethoxycarbonylhistamine
- IUPAC
- ethyl 4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]imidazole-1-carboxylate
Names & synonyms
PYSMIFRRXNRZAQ-UHFFFAOYSA-NDTXSID70104528871642-14-3N-.alpha.-Heptafluorobutyryl-N-tele-ethoxycarbonylhistamineEthyl 4-[2-(perfluorobutanoyl)aminoethyl]imidazole-1-carboxylateEthyl 4-(2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl)-1H-imidazole-1-carboxylate #
Database identifiers
- CAS
71642-14-3- PubChem CID
- 548257
- DTXSID
DTXSID701045288- Nikkaji
- J542.206J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 499
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Compound notes
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