Chemical ID: 7212237

Cc1c(c(nn1CC(=O)NC(C)C[NH+]2CCOCC2)C(F)(F)F)Br
Chemical ID:
7212237
Name [?]:
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-methyl-2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-acetamide
SMILES [?]:
Cc1c(c(nn1CC(=O)NC(C)C[NH+]2CCOCC2)C(F)(F)F)Br
InChi [?]:
InChI=1/C14H20BrF3N4O2/c1-9(7-21-3-5-24-6-4-21)19-11(23)8-22-10(2)12(15)13(20-22)14(16,17)18/h9H,3-8H2,1-2H3,(H,19,23)/p+1
InChi Info:
AuxInfo=1/1/N:12,1,15,19,16,18,13,7,11,2,8,3,4,20,24,21,22,23,10,5,14,6,9,17/E:(3,4)(5,6)(16,17,18)/rA:24cCCCCNNCCONCCCN+CCOCCCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s11;s13;s14;s15;s16;s17;s14s18;s4;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H21BrF3N4O2+
All Atoms:45
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:-22.8189
Area:539.63
Solvation:-36.3096
Coulombic:-18.225
Bond Count [?]
All:25
Single:22
Double:3
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:414.242
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.48
LogP (Chemaxon):1.38

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