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86626-99-5 | 4-Pyrimidinamine, 6-chloro-2-(methylthio)-N-[4-(trifluoromethyl)phenyl]-
CAS No: 86626-99-5 Catalog No: AG004KZW MDL No:
Product Description
Catalog Number:
AG004KZW
Chemical Name:
4-Pyrimidinamine, 6-chloro-2-(methylthio)-N-[4-(trifluoromethyl)phenyl]-
CAS Number:
86626-99-5
Molecular Formula:
C12H9ClF3N3S
Molecular Weight:
319.7332
IUPAC Name:
6-chloro-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
InChI:
InChI=1S/C12H9ClF3N3S/c1-20-11-18-9(13)6-10(19-11)17-8-4-2-7(3-5-8)12(14,15)16/h2-6H,1H3,(H,17,18,19)
InChI Key:
ZPGNSAARMJEXRK-UHFFFAOYSA-N
SMILES:
CSc1nc(Nc2ccc(cc2)C(F)(F)F)cc(n1)Cl
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.016g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
319.73g/mol
Monoisotopic Mass:
319.016g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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