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1217618-05-7 | Benzenepropanoic acid, β-amino-α-hydroxy-3-(trifluoromethyl)-, (αR,βR)-rel-
CAS No: 1217618-05-7 Catalog No: AG0015UE MDL No:MFCD07363574
Product Description
Catalog Number:
AG0015UE
Chemical Name:
Benzenepropanoic acid, β-amino-α-hydroxy-3-(trifluoromethyl)-, (αR,βR)-rel-
CAS Number:
1217618-05-7
Molecular Formula:
C10H10F3NO3
Molecular Weight:
249.1865
MDL Number:
MFCD07363574
IUPAC Name:
(2R,3R)-3-amino-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
InChI:
InChI=1S/C10H10F3NO3/c11-10(12,13)6-3-1-2-5(4-6)7(14)8(15)9(16)17/h1-4,7-8,15H,14H2,(H,16,17)/t7-,8-/m1/s1
InChI Key:
PSSPHPYIWVLSKB-HTQZYQBOSA-N
SMILES:
OC(=O)[C@@H]([C@@H](c1cccc(c1)C(F)(F)F)N)O
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
249.061g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
249.189g/mol
Monoisotopic Mass:
249.061g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6
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