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100991-90-0 | Carbamic acid, (3,4-dichlorophenyl)-, monoester with 4,4,4-trifluoro-1-(4-fluorophenyl)-2-methyl-3-(trifluoromethyl)-1,3-butanediol (9CI)
CAS No: 100991-90-0 Catalog No: AG0003DX MDL No:
Product Description
Catalog Number:
AG0003DX
Chemical Name:
Carbamic acid, (3,4-dichlorophenyl)-, monoester with 4,4,4-trifluoro-1-(4-fluorophenyl)-2-methyl-3-(trifluoromethyl)-1,3-butanediol (9CI)
CAS Number:
100991-90-0
Molecular Formula:
C19H14Cl2F7NO3
Molecular Weight:
508.2142
IUPAC Name:
[1,1,1-trifluoro-4-(4-fluorophenyl)-4-hydroxy-3-methyl-2-(trifluoromethyl)butan-2-yl] N-(3,4-dichlorophenyl)carbamate
InChI:
InChI=1S/C19H14Cl2F7NO3/c1-9(15(30)10-2-4-11(22)5-3-10)17(18(23,24)25,19(26,27)28)32-16(31)29-12-6-7-13(20)14(21)8-12/h2-9,15,30H,1H3,(H,29,31)
InChI Key:
DYNXBYHYGGWRKH-UHFFFAOYSA-N
SMILES:
O=C(OC(C(F)(F)F)(C(F)(F)F)C(C(c1ccc(cc1)F)O)C)Nc1ccc(c(c1)Cl)Cl
Properties
Complexity:
627
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
507.024g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
508.214g/mol
Monoisotopic Mass:
507.024g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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