2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
Basic information
- CAS
322-71-4- Standard SMILES
Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]- InChIKey
RWSBANZPGBSQRS-UHFFFAOYSA-N- Molecular formula
- C13H9F3N2O2S
- Average molar mass
- 314.28 g/mol
- Monoisotopic mass
- 314.03368319
Names & identifiers
- Preferred name
- 2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
- IUPAC
- 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
Names & synonyms
322-71-42-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylanilineMLS000859039Benzenamine, 2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)anilineSMR0004592182-{[2-nitro-4-(trifluoromethyl)phenyl]thio}aniline2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]anilineNSC403051Maybridge1_004113cid_3454252-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}aniline
Show more names
2-Amino-2'-nitro-4'-(trifluoromethyl)diphenyl sulphideCHEMBL1585551BDBM78342HMS553C23DTXSID50323110RWSBANZPGBSQRS-UHFFFAOYSA-NHMS2810B22NSC-403051
Database identifiers
- CAS
322-71-4- PubChem CID
- 345425
- DTXSID
DTXSID50323110- ChEMBL
CHEMBL1585551
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 97.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 375
Experimental & physicochemical properties
Solubility5.6 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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