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Chemical ID: 7306112
Chemical ID:
7306112
Name [?]:
(3-dimethylaminophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-methanone
SMILES [?]:
CN(C)c1cccc(c1)C(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C20H22F3N3O/c1-24(2)17-7-3-5-15(13-17)19(27)26-11-9-25(10-12-26)18-8-4-6-16(14-18)20(21,22)23/h3-8,13-14H,9-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,20,7,21,5,19,14,16,13,17,9,23,8,22,4,18,10,24,25,26,27,2,15,12,11/E:(1,2)(9,10)(11,12)(21,22,23)/rA:27nCNCCCCCCCCONCCNCCCCCCCCCFFF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s8;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22F3N3O |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4632 |
Area: | 563.3 |
Solvation: | -3.6193 |
Coulombic: | -49.3925 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.51 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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