Basic information
- CAS
34848-25-4- Standard SMILES
O=[N+]([O-])c1cccc(C(O)CC(O)(C(F)(F)F)C(F)(F)F)c1- InChIKey
FJTBLBJDWDDWKA-UHFFFAOYSA-N- Molecular formula
- C11H9F6NO4
- Average molar mass
- 333.18 g/mol
- Monoisotopic mass
- 333.04357674
Names & identifiers
- Preferred name
- 1,3-Butanediol, 1-(m-nitrophenyl)-4,4,4-trifluoro-3-trifluoromethyl-
- IUPAC
- 4,4,4-trifluoro-1-(3-nitrophenyl)-3-(trifluoromethyl)butane-1,3-diol
Names & synonyms
34848-25-41,3-BUTANEDIOL, 1-(m-NITROPHENYL)-4,4,4-TRIFLUORO-3-TRIFLUOROMETHYL-RefChem:10527441-(m-Nitrophenyl)-4,4,4-trifluoro-3-trifluoromethyl-1,3-butanediolNSC 162144BRN 2012266NSC162144Benzyl alcohol, m-nitro-alpha-(2-hydroxy-3,3,3-trifluoro-2-trifluoromethylpropyl)-NSC-162144
Database identifiers
- CAS
34848-25-4- PubChem CID
- 36955
- Nikkaji
- J64.642C
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 86.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 391
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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