1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone

2.1.2 InChI

InChI=1S/C8H2Cl3F3O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H

2.1.3 InChI Key

NVMZCQYOSPFJLE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1Cl)Cl)Cl)C(=O)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 158401-00-4

2. 3',4',5'-trichloro-2,2,2-trifluoroacetophenone

3. 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethan-1-one

4. Mfcd25460357

5. Ethanone, 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)-

6. C8h2cl3f3o

7. Schembl113432

8. Dtxsid30728760

9. Akos022171776

10. Cs-w006459

11. Ds-5371

12. Sy113843

13. Db-226748

14. A883436

15. 3',4',5'-trichloro-2,2,2,-trifluoroacetophenone

16. 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)-ethanone

17. 2,2,2-trifluoro-1-(3,4,5-trichloro-phenyl)-ethanone

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₂Cl₃F₃O
Molecular Weight	277.4 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	17.1
Heavy Atom Count	15
Formal Charge	0
Complexity	244
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS No 158401-00-4