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Chemical ID: 3966655
Chemical ID:
3966655
Name [?]:
[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(2-piperidylmethyl)ammonium
SMILES [?]:
c1cc(c(cc1OCC(F)(F)F)C(=O)[NH2+]CC2CCCCN2)OCC(F)(F)F
InChi [?]:
InChI=1/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1
InChi Info:
AuxInfo=1/1/N:19,20,18,1,2,21,5,16,8,24,17,6,4,3,13,9,25,10,11,12,26,27,28,22,15,14,7,23/E:(18,19,20)(21,22,23)/rA:28cCCCCCCOCCFFFCON+CCCCCCNOCCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s9;s9;s4;d13;s13;s15;s16;s17;s18;s19;s20;s17s21;s3;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21F6N2O3+ |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -27.6655 |
Area: | 582.232 |
Solvation: | -42.2213 |
Coulombic: | -19.9907 |
Bond Count [?]
All: | 29 |
Single: | 25 |
Double: | 4 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 415.351 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.88 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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