Chemical ID: 7211390

Cn1c(c(c(n1)C(F)(F)F)Br)C(=O)NCCC[NH+]2CCOCC2
Chemical ID:
7211390
Name [?]:
4-bromo-2-methyl-N-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILES [?]:
Cn1c(c(c(n1)C(F)(F)F)Br)C(=O)NCCC[NH+]2CCOCC2
InChi [?]:
InChI=1/C13H18BrF3N4O2/c1-20-10(9(14)11(19-20)13(15,16)17)12(22)18-3-2-4-21-5-7-23-8-6-21/h2-8H2,1H3,(H,18,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,16,15,17,19,23,20,22,4,3,5,12,7,11,8,9,10,14,6,2,18,13,21/E:(5,6)(7,8)(15,16,17)/rA:23nCNCCCNCFFFBrCONCCCN+CCOCC/rB:s1;s2;d3;s4;s2d5;s5;s7;s7;s7;s4;s3;d12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H19BrF3N4O2+
All Atoms:42
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-23.7615
Area:531.628
Solvation:-37.0522
Coulombic:-18.792
Bond Count [?]
All:24
Single:21
Double:3
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:400.215
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.39
LogP (Chemaxon):0.74

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