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Home > Fluorides > 101931-59-3
101931-59-3 | 2,4-Pentanediol, 1,1,1-trifluoro-4-(4-methylphenyl)-2-(trifluoromethyl)-
CAS No: 101931-59-3 Catalog No: AG0005YV MDL No:
Product Description
Catalog Number:
AG0005YV
Chemical Name:
2,4-Pentanediol, 1,1,1-trifluoro-4-(4-methylphenyl)-2-(trifluoromethyl)-
CAS Number:
101931-59-3
Molecular Formula:
C13H14F6O2
Molecular Weight:
316.2395
IUPAC Name:
1,1,1-trifluoro-4-(4-methylphenyl)-2-(trifluoromethyl)pentane-2,4-diol
InChI:
InChI=1S/C13H14F6O2/c1-8-3-5-9(6-4-8)10(2,20)7-11(21,12(14,15)16)13(17,18)19/h3-6,20-21H,7H2,1-2H3
InChI Key:
JHEVMLMNUBLWIU-UHFFFAOYSA-N
SMILES:
CC(c1ccc(cc1)C)(CC(C(F)(F)F)(C(F)(F)F)O)O
NSC Number:
162159
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.09g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
316.243g/mol
Monoisotopic Mass:
316.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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