CAS 1365759-12-1 7-(Trifluoromethyl)-3,4-dihydroisoquinolin-1(2H)-one (HCID 66801593)

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Basic information

CAS: 1365759-12-1
Standard SMILES: O=C1NCCc2ccc(C(F)(F)F)cc21
InChIKey: PWZSJDNHPNHZMD-UHFFFAOYSA-N
Molecular formula: C10H8F3NO
Average molar mass: 215.17 g/mol
Monoisotopic mass: 215.05579854

Names & identifiers

Preferred name: 7-(Trifluoromethyl)-3,4-dihydroisoquinolin-1(2H)-one
IUPAC: 7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
English name: 7-(TrifluoroMethyl)-3,4-dihydroisoquinolin-1(2H)-one
Molecular formula: C10H8F3NO
Molecular weight: 215.17

Names & synonyms

1365759-12-17-(TRIFLUOROMETHYL)-3,4-DIHYDROISOQUINOLIN-1(2H)-ONE7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-1-one7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-oneMFCD225438951(2H)-Isoquinolinone, 3,4-dihydro-7-(trifluoromethyl)-CHEMBL3629675SCHEMBL7928957-Trifluoromethyl-3,4-dihydro-2H-isoquinolin-1-oneDTXSID30735797BDBM50126167AKOS025291289

Show more names

SB21853AS-41590SY046695DB-124403CS-0050124F3313147-(Trifluoromethyl)-34-dihydroisoquinolin-1(2H)-one

Database identifiers

CAS: 1365759-12-1
PubChem CID: 66801593
DTXSID: DTXSID30735797
ChEMBL: CHEMBL3629675
Nikkaji: J3.363.640G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 264

Physicochemical properties

Boiling point: 380.5 · 380.5±42.0 °C(Predicted)
Density: 1.325 · 1.325±0.06 g/cm3(Predicted)
storage temp.: Store at Room Tem.
pka: 14.12 · 14.12±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338