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Home > Fluorides > 101697-28-3
101697-28-3 | 1,3-Benzenedimethanol, 5-(1,1-dimethylethyl)-2-iodo-α1,α1,α3,α3-tetrakis(trifluoromethyl)-
CAS No: 101697-28-3 Catalog No: AG000589 MDL No:
Product Description
Catalog Number:
AG000589
Chemical Name:
1,3-Benzenedimethanol, 5-(1,1-dimethylethyl)-2-iodo-α1,α1,α3,α3-tetrakis(trifluoromethyl)-
CAS Number:
101697-28-3
Molecular Formula:
C16H13F12IO2
Molecular Weight:
592.1585
IUPAC Name:
2-[5-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
InChI:
InChI=1S/C16H13F12IO2/c1-10(2,3)6-4-7(11(30,13(17,18)19)14(20,21)22)9(29)8(5-6)12(31,15(23,24)25)16(26,27)28/h4-5,30-31H,1-3H3
InChI Key:
OQSMDYOVGMLBFJ-UHFFFAOYSA-N
SMILES:
Ic1c(cc(cc1C(C(F)(F)F)(C(F)(F)F)O)C(C)(C)C)C(C(F)(F)F)(C(F)(F)F)O
Properties
Complexity:
567
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
591.977g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
592.163g/mol
Monoisotopic Mass:
591.977g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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