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Chemical ID: 4687982
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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