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1624261-41-1 | Benzoic acid, 3-[2-(methylamino)ethyl]-, 2,2,2-trifluoroacetate (1:1)
CAS No: 1624261-41-1 Catalog No: AG001T4S MDL No:
Product Description
Catalog Number:
AG001T4S
Chemical Name:
Benzoic acid, 3-[2-(methylamino)ethyl]-, 2,2,2-trifluoroacetate (1:1)
CAS Number:
1624261-41-1
Molecular Formula:
C12H14F3NO4
Molecular Weight:
293.2391
IUPAC Name:
3-[2-(methylamino)ethyl]benzoic acid;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C10H13NO2.C2HF3O2/c1-11-6-5-8-3-2-4-9(7-8)10(12)13;3-2(4,5)1(6)7/h2-4,7,11H,5-6H2,1H3,(H,12,13);(H,6,7)
InChI Key:
SEBWWVHWQXEXJA-UHFFFAOYSA-N
SMILES:
OC(=O)C(F)(F)F.CNCCc1cccc(c1)C(=O)O
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.087g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
293.242g/mol
Monoisotopic Mass:
293.087g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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