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85721-04-6 | 6-FLUORO-2-TRIFLUOROMETHYL-9-(3-IODOPROPYL)-9H-THIOXANTHENE
CAS No: 85721-04-6 Catalog No: AG004YNA MDL No:
Product Description
Catalog Number:
AG004YNA
Chemical Name:
6-FLUORO-2-TRIFLUOROMETHYL-9-(3-IODOPROPYL)-9H-THIOXANTHENE
CAS Number:
85721-04-6
Molecular Formula:
C17H13F4IS
Molecular Weight:
452.2482
IUPAC Name:
6-fluoro-9-(3-iodopropyl)-2-(trifluoromethyl)-9H-thioxanthene
InChI:
InChI=1S/C17H13F4IS/c18-11-4-5-13-12(2-1-7-22)14-8-10(17(19,20)21)3-6-15(14)23-16(13)9-11/h3-6,8-9,12H,1-2,7H2
InChI Key:
FXKLTDSAOBKIMJ-UHFFFAOYSA-N
SMILES:
ICCCC1c2cc(ccc2Sc2c1ccc(c2)F)C(F)(F)F
EC Number:
288-413-4
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
451.972g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
452.249g/mol
Monoisotopic Mass:
451.972g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
25.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.1
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