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100280-01-1 | Benzamide, N-[[[4-[(2-chloro-1,1,2-trifluoroethyl)thio]-2,3-dimethylphenyl]amino]carbonyl]-2,6-difluoro-
CAS No: 100280-01-1 Catalog No: AG0001H4 MDL No:
Product Description
Catalog Number:
AG0001H4
Chemical Name:
Benzamide, N-[[[4-[(2-chloro-1,1,2-trifluoroethyl)thio]-2,3-dimethylphenyl]amino]carbonyl]-2,6-difluoro-
CAS Number:
100280-01-1
Molecular Formula:
C18H14ClF5N2O2S
Molecular Weight:
452.8260
IUPAC Name:
N-[[4-(2-chloro-1,1,2-trifluoroethyl)sulfanyl-2,3-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
InChI:
InChI=1S/C18H14ClF5N2O2S/c1-8-9(2)13(29-18(23,24)16(19)22)7-6-12(8)25-17(28)26-15(27)14-10(20)4-3-5-11(14)21/h3-7,16H,1-2H3,(H2,25,26,27,28)
InChI Key:
COTDVYWZNRMARX-UHFFFAOYSA-N
SMILES:
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1C)C)SC(C(Cl)F)(F)F
Properties
Complexity:
593
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.038g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
452.824g/mol
Monoisotopic Mass:
452.038g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
83.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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