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Home > Fluorides > 116548-08-4
116548-08-4 | 3-Pyridinecarbonitrile, 1,2-dihydro-4-methyl-2-oxo-6-(trifluoromethyl)-
CAS No: 116548-08-4 Catalog No: AG000CRE MDL No:MFCD04967406
Product Description
Catalog Number:
AG000CRE
Chemical Name:
3-Pyridinecarbonitrile, 1,2-dihydro-4-methyl-2-oxo-6-(trifluoromethyl)-
CAS Number:
116548-08-4
Molecular Formula:
C8H5F3N2O
Molecular Weight:
202.1333
MDL Number:
MFCD04967406
IUPAC Name:
4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
InChI:
InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)13-7(14)5(4)3-12/h2H,1H3,(H,13,14)
InChI Key:
KJPCSAVVWNUZOG-UHFFFAOYSA-N
SMILES:
N#Cc1c(C)cc([nH]c1=O)C(F)(F)F
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
202.035g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
202.136g/mol
Monoisotopic Mass:
202.035g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
52.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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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