Chemical ID: 3966655

c1cc(c(cc1OCC(F)(F)F)C(=O)[NH2+]CC2CCCCN2)OCC(F)(F)F
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

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