Chemical ID: 7211477

Cn1c(c(c(n1)C(=O)NCCC[NH+]2CCOCC2)Cl)C(F)(F)F
Chemical ID:
7211477
Name [?]:
4-chloro-1-methyl-N-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILES [?]:
Cn1c(c(c(n1)C(=O)NCCC[NH+]2CCOCC2)Cl)C(F)(F)F
InChi [?]:
InChI=1/C13H18ClF3N4O2/c1-20-11(13(15,16)17)9(14)10(19-20)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:1,11,10,12,14,18,15,17,4,5,3,7,20,19,21,22,23,9,6,2,13,8,16/E:(5,6)(7,8)(15,16,17)/rA:23nCNCCCNCONCCCN+CCOCCClCFFF/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s4;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H19ClF3N4O2+
All Atoms:42
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-23.1055
Area:525.692
Solvation:-36.2478
Coulombic:-20.2125
Bond Count [?]
All:24
Single:21
Double:3
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:355.764
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.21
LogP (Chemaxon):0.32

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