Basic information
- Standard SMILES
Nc1cc(N)c(SCc2ccccc2)c(C(F)(F)F)c1- InChIKey
LKNKTKYGDOTFMP-UHFFFAOYSA-N- Molecular formula
- C14H13F3N2S
- Average molar mass
- 298.33 g/mol
- Monoisotopic mass
- 298.07515408
Names & identifiers
- Preferred name
- 3,5-Diamino-2-benzylthiobenzotrifluoride
- IUPAC
- 4-benzylsulfanyl-5-(trifluoromethyl)benzene-1,3-diamine
Names & synonyms
3,5-diamino-2-benzylthiobenzotrifluorideSCHEMBL8049676
Database identifiers
- PubChem CID
- 20096465
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 77.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 305
Related reactions
2 records
Compound notes
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