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1234321-83-5 | Benzenebutanoic acid, β-(acetylamino)-2,4,5-trifluoro-, methyl ester, (βR)-
CAS No: 1234321-83-5 Catalog No: AG000KKB MDL No:MFCD20486546
Product Description
Catalog Number:
AG000KKB
Chemical Name:
Benzenebutanoic acid, β-(acetylamino)-2,4,5-trifluoro-, methyl ester, (βR)-
CAS Number:
1234321-83-5
Molecular Formula:
C13H14F3NO3
Molecular Weight:
289.2504
MDL Number:
MFCD20486546
IUPAC Name:
methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate
InChI:
InChI=1S/C13H14F3NO3/c1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14/h4,6,9H,3,5H2,1-2H3,(H,17,18)/t9-/m1/s1
InChI Key:
BBGGHUOAAZMMET-SECBINFHSA-N
SMILES:
COC(=O)C[C@@H](Cc1cc(F)c(cc1F)F)NC(=O)C
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
289.093g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
289.254g/mol
Monoisotopic Mass:
289.093g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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