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1000614-08-3 | Benzenemethanamine, N,α-dimethyl-3,5-bis(trifluoromethyl)-, (αR)-, 4-methylbenzenesulfonate (1:1)
CAS No: 1000614-08-3 Catalog No: AG0000SZ MDL No:MFCD08461631
Product Description
Catalog Number:
AG0000SZ
Chemical Name:
Benzenemethanamine, N,α-dimethyl-3,5-bis(trifluoromethyl)-, (αR)-, 4-methylbenzenesulfonate (1:1)
CAS Number:
1000614-08-3
Molecular Formula:
C18H19F6NO3S
Molecular Weight:
443.4038
MDL Number:
MFCD08461631
IUPAC Name:
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C11H11F6N.C7H8O3S/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,18H,1-2H3;2-5H,1H3,(H,8,9,10)/t6-;/m0./s1
InChI Key:
UDVIHDDHNRGUEZ-RGMNGODLSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CN[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
Properties
Complexity:
456
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
443.099g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
443.404g/mol
Monoisotopic Mass:
443.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
74.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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