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175204-13-4 | Benzonitrile, 3-bromo-2,6-bis(2,2,2-trifluoroethoxy)-
CAS No: 175204-13-4 Catalog No: AG0020LN MDL No:MFCD00126729
Product Description
Catalog Number:
AG0020LN
Chemical Name:
Benzonitrile, 3-bromo-2,6-bis(2,2,2-trifluoroethoxy)-
CAS Number:
175204-13-4
Molecular Formula:
C11H6BrF6NO2
Molecular Weight:
378.0653
MDL Number:
MFCD00126729
IUPAC Name:
3-bromo-2,6-bis(2,2,2-trifluoroethoxy)benzonitrile
InChI:
InChI=1S/C11H6BrF6NO2/c12-7-1-2-8(20-4-10(13,14)15)6(3-19)9(7)21-5-11(16,17)18/h1-2H,4-5H2
InChI Key:
LMWGWGQYRSNKJZ-UHFFFAOYSA-N
SMILES:
N#Cc1c(ccc(c1OCC(F)(F)F)Br)OCC(F)(F)F
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.949g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
378.068g/mol
Monoisotopic Mass:
376.949g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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