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1141877-92-0 | 2H-3,1-Benzoxazin-2-one, 4-(aminomethyl)-6-bromo-1,4-dihydro-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-
CAS No: 1141877-92-0 Catalog No: AG000AR2 MDL No:
Product Description
Catalog Number:
AG000AR2
Chemical Name:
2H-3,1-Benzoxazin-2-one, 4-(aminomethyl)-6-bromo-1,4-dihydro-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-
CAS Number:
1141877-92-0
Molecular Formula:
C18H16BrF3N2O3
Molecular Weight:
445.2304
IUPAC Name:
4-(aminomethyl)-6-bromo-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
InChI:
InChI=1S/C18H16BrF3N2O3/c1-26-13-5-2-11(3-6-13)9-24-15-7-4-12(19)8-14(15)17(10-23,18(20,21)22)27-16(24)25/h2-8H,9-10,23H2,1H3
InChI Key:
WOAAYWAXOFACIL-UHFFFAOYSA-N
SMILES:
NCC1(OC(=O)N(c2c1cc(Br)cc2)Cc1ccc(cc1)OC)C(F)(F)F
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
444.03g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
445.236g/mol
Monoisotopic Mass:
444.03g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
64.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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