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117291-25-5 | Benzenepropanoic acid, 4-chloro-β-[(2,2,2-trifluoroacetyl)amino]-
CAS No: 117291-25-5 Catalog No: AG000E2J MDL No:MFCD03791205
Product Description
Catalog Number:
AG000E2J
Chemical Name:
Benzenepropanoic acid, 4-chloro-β-[(2,2,2-trifluoroacetyl)amino]-
CAS Number:
117291-25-5
Molecular Formula:
C11H9ClF3NO3
Molecular Weight:
295.6423
MDL Number:
MFCD03791205
IUPAC Name:
3-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
InChI:
InChI=1S/C11H9ClF3NO3/c12-7-3-1-6(2-4-7)8(5-9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18)
InChI Key:
VKCARISYMQSVEI-UHFFFAOYSA-N
SMILES:
OC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(F)(F)F
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.022g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
295.642g/mol
Monoisotopic Mass:
295.022g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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