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85118-23-6 | 1-Piperazineethanol,4-[3-(4-fluorophenyl)-2,3-dihydro-6-(trifluoromethyl)-1H-inden-1-yl]-,dihydrochloride, trans- (9CI)
CAS No: 85118-23-6 Catalog No: AG004O4M MDL No:
Product Description
Catalog Number:
AG004O4M
Chemical Name:
1-Piperazineethanol,4-[3-(4-fluorophenyl)-2,3-dihydro-6-(trifluoromethyl)-1H-inden-1-yl]-,dihydrochloride, trans- (9CI)
CAS Number:
85118-23-6
Molecular Formula:
C22H26Cl2F4N2O
Molecular Weight:
481.3543
IUPAC Name:
2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
InChI:
InChI=1S/C22H24F4N2O.2ClH/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20;;/h1-6,13,19,21,29H,7-12,14H2;2*1H/t19-,21+;;/m1../s1
InChI Key:
BUCOJINYCJKMRH-NPGCWXMXSA-N
SMILES:
OCCN1CCN(CC1)[C@@H]1C[C@H](c2c1cc(cc2)C(F)(F)F)c1ccc(cc1)F.Cl.Cl
EC Number:
285-676-7
Properties
Complexity:
529
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
480.136g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
481.357g/mol
Monoisotopic Mass:
480.136g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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