Basic information
- CAS
93923-94-5- Standard SMILES
CCCCOC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1N- InChIKey
RZQNJAZKCZDNHY-UHFFFAOYSA-N- Molecular formula
- C15H15F3N2O2S
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.08063339
Names & identifiers
- Preferred name
- Butyl 4-amino-3-(3-(trifluoromethyl)phenyl)isothiazole-5-carboxylate
- IUPAC
- butyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
- English name
- butyl 4-amino-3-[3-(trifluoromethyl)phenyl]isothiazole-5-carboxylate
- Molecular formula
- C15H15F3N2O2S
- Molecular weight
- 344.35
Names & synonyms
EINECS 300-185-0Butyl 4-amino-3-(3-(trifluoromethyl)phenyl)isothiazole-5-carboxylate7R26PH876XDTXSID10239900Butyl 4-amino-3-(3-(trifluoromethyl)phenyl)-5-isothiazolecarboxylatebutyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylateBUTYL 4-AMINO-3-[3-(TRIFLUOROMETHYL)PHENYL]ISOTHIAZOLE-5-CARBOXYLATE5-ISOTHIAZOLECARBOXYLIC ACID, 4-AMINO-3-(3-(TRIFLUOROMETHYL)PHENYL)-, BUTYL ESTERBUTYL 4-AMINO-3-(3-(TRIFLUOROMETHYL)PHENYL)-1,2-THIAZOLE-5-CARBOXYLATEButyl 4-amino-3-[3-(trifluoromethyl)phenyl]-5-isothiazolecarboxylateRefChem:122215DTXCID20162391
Show more names
4-Amino-3-[3-(trifluoromethyl)phenyl]-5-isothiazolecarboxylic acid butyl ester5-Isothiazolecarboxylic acid, 4-amino-3-[3-(trifluoromethyl)phenyl]-, butyl ester
93923-94-5UNII-7R26PH876XRZQNJAZKCZDNHY-UHFFFAOYSA-NNS00064309
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 409
Physicochemical properties
- Boiling point
- 376 · 376.0±42.0 °C(Predicted)
- Density
- 1.321 · 1.321±0.06 g/cm3(Predicted)
- pka
- 1.45 · 1.45±0.42(Predicted)
- FDA UNII
- 7 R26PH876X · 7R26PH876X
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…