Chemical ID: 7212358

CC[NH+](CC)CC(C)NC(=O)Cn1c(c(c(n1)C(F)(F)F)Br)C
Chemical ID:
7212358
Name [?]:
2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]aminopropyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CC(C)NC(=O)Cn1c(c(c(n1)C(F)(F)F)Br)C
InChi [?]:
InChI=1/C14H22BrF3N4O/c1-5-21(6-2)7-9(3)19-11(23)8-22-10(4)12(15)13(20-22)14(16,17)18/h9H,5-8H2,1-4H3,(H,19,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,8,23,2,4,6,12,7,14,10,15,16,18,22,19,20,21,9,17,3,13,11/E:(1,2)(5,6)(16,17,18)/rA:23cCCN+CCCCCNCOCNCCCNCFFFBrC/rB:s1;s2;s3;s4;s3;s6;s7;s7;s9;d10;s10;s12;s13;d14;s15;s13d16;s16;s18;s18;s18;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H23BrF3N4O+
All Atoms:46
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:-20.7901
Area:531.272
Solvation:-34.0719
Coulombic:-13.0215
Bond Count [?]
All:23
Single:20
Double:3
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:400.258
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:2.72
LogP (Chemaxon):2.41

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