Chemical ID: 4687982

Cn1c(c(c(n1)C(F)(F)F)C=O)Oc2cccc(c2)C(F)(F)F
Chemical ID:
4687982
Name [?]:
1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-pyrazole-4-carbaldehyde
SMILES [?]:
Cn1c(c(c(n1)C(F)(F)F)C=O)Oc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C13H8F6N2O2/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,15,19,11,18,14,4,5,3,20,7,21,22,23,8,9,10,6,2,12,13/E:(14,15,16)(17,18,19)/rA:23nCNCCCNCFFFCOOCCCCCCCFFF/rB:s1;s2;d3;s4;s2d5;s5;s7;s7;s7;s4;d11;s3;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H8F6N2O2
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:6.59119
Area:447.918
Solvation:-4.60676
Coulombic:-56.592
Bond Count [?]
All:24
Single:18
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:338.205
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.95
LogP (Chemaxon):3.53

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