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Chemical ID: 6706878
Chemical ID:
6706878
Name [?]:
3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-butan-1-one
SMILES [?]:
CC(C)CC(=O)N1CC[NH+](CC1)Cc2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C17H23F3N2O/c1-13(2)11-16(23)22-9-7-21(8-10-22)12-14-3-5-15(6-4-14)17(18,19)20/h3-6,13H,7-12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,15,19,16,18,9,11,8,12,4,13,2,14,17,5,20,21,22,23,10,7,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19,20)/rA:23nCCCCCONCCN+CCCCCCCCCCFFF/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s7s11;s10;s13;s14;d15;s16;d17;d14s18;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H24F3N2O+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.5388 |
Area: | 514.546 |
Solvation: | -34.4024 |
Coulombic: | -3.22301 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.46 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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