4,4,4-Trifluoro-1-(4-nitrophenyl)-3-(trifluoromethyl)butane-1,3-diol
Basic information
- CAS
34848-24-3- Standard SMILES
O=[N+]([O-])c1ccc(C(O)CC(O)(C(F)(F)F)C(F)(F)F)cc1- InChIKey
XDQZMNHVMYKYME-UHFFFAOYSA-N- Molecular formula
- C11H9F6NO4
- Average molar mass
- 333.18 g/mol
- Monoisotopic mass
- 333.04357674
Names & identifiers
- Preferred name
- 4,4,4-Trifluoro-1-(4-nitrophenyl)-3-(trifluoromethyl)butane-1,3-diol
- IUPAC
- 4,4,4-trifluoro-1-(4-nitrophenyl)-3-(trifluoromethyl)butane-1,3-diol
Names & synonyms
34848-24-34,4,4-trifluoro-1-(4-nitrophenyl)-3-(trifluoromethyl)butane-1,3-diolNSC162057DTXSID50303790NSC-1620571,3-Butanediol, 4,4,4-trifluoro-1-(4-nitrophenyl)-3-(trifluoromethyl)-
Database identifiers
- CAS
34848-24-3- PubChem CID
- 294101
- DTXSID
DTXSID50303790
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
- 383
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Compound notes
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