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16063-80-2 | 2-Amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CAS No: 16063-80-2 Catalog No: AG003QW9 MDL No:MFCD00014349
Product Description
Catalog Number:
AG003QW9
Chemical Name:
2-Amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CAS Number:
16063-80-2
Molecular Formula:
C5H5F6NO2
Molecular Weight:
225.0891
MDL Number:
MFCD00014349
IUPAC Name:
2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
InChI:
InChI=1S/C5H5F6NO2/c6-4(7,8)2(5(9,10)11)1(12)3(13)14/h1-2H,12H2,(H,13,14)
InChI Key:
KRNSHCKTGFAMPQ-UHFFFAOYSA-N
SMILES:
OC(=O)C(C(C(F)(F)F)C(F)(F)F)N
EC Number:
240-207-5
NSC Number:
270745
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.022g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
225.09g/mol
Monoisotopic Mass:
225.022g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
1
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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