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79614-72-5 | 5-BROMO-3-CHLORO-N-[3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL]PYR IDIN-2-AMINE
CAS No: 79614-72-5 Catalog No: AG00519I MDL No:
Product Description
Catalog Number:
AG00519I
Chemical Name:
5-BROMO-3-CHLORO-N-[3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL]PYR IDIN-2-AMINE
CAS Number:
79614-72-5
Molecular Formula:
C12H4BrCl2F3N4O4
Molecular Weight:
475.9898
IUPAC Name:
5-bromo-3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]pyridin-2-amine
InChI:
InChI=1S/C12H4BrCl2F3N4O4/c13-4-1-6(14)11(19-3-4)20-9-7(21(23)24)2-5(12(16,17)18)8(15)10(9)22(25)26/h1-3H,(H,19,20)
InChI Key:
YGEASRXGXQKDOX-UHFFFAOYSA-N
SMILES:
Brc1cnc(c(c1)Cl)Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-]
Properties
Complexity:
550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
473.875g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
475.987g/mol
Monoisotopic Mass:
473.875g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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