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Chemical ID: 5562189
Chemical ID:
5562189
Name [?]:
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]-methanone
SMILES [?]:
Cc1cccc(c1C)N2CCN(CC2)C(=O)c3ccc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C20H21F3N2O/c1-14-4-3-5-18(15(14)2)24-10-12-25(13-11-24)19(26)16-6-8-17(9-7-16)20(21,22)23/h3-9H,10-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,4,3,5,18,22,19,21,10,14,11,13,2,7,17,20,6,15,23,24,25,26,9,12,16/E:(6,7)(8,9)(10,11)(12,13)(21,22,23)/rA:26nCCCCCCCCNCCNCCCOCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21F3N2O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4372 |
Area: | 542.484 |
Solvation: | -3.1249 |
Coulombic: | -43.7298 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 362.389 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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