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116680-76-3 | Benzenemethanol, α-[[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-naphthalenyl)amino]methyl]-4-(trifluoromethyl)-, hydrochloride (1:1)
CAS No: 116680-76-3 Catalog No: AG000CZ3 MDL No:
Product Description
Catalog Number:
AG000CZ3
Chemical Name:
Benzenemethanol, α-[[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-naphthalenyl)amino]methyl]-4-(trifluoromethyl)-, hydrochloride (1:1)
CAS Number:
116680-76-3
Molecular Formula:
C21H25ClF3NO3
Molecular Weight:
431.8763
IUPAC Name:
2-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]ethanol;hydrochloride
InChI:
InChI=1S/C21H24F3NO3.ClH/c1-27-19-10-14-5-8-17(9-15(14)11-20(19)28-2)25-12-18(26)13-3-6-16(7-4-13)21(22,23)24;/h3-4,6-7,10-11,17-18,25-26H,5,8-9,12H2,1-2H3;1H
InChI Key:
QOAODVHYSVCELN-UHFFFAOYSA-N
SMILES:
COc1cc2CC(NCC(c3ccc(cc3)C(F)(F)F)O)CCc2cc1OC.Cl
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.148g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
431.88g/mol
Monoisotopic Mass:
431.148g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
50.7A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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