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Chemical ID: 6626065
Chemical ID:
6626065
Name [?]:
3-(p-tolyl)-5-(trifluoromethyl)-1H-pyrazole
SMILES [?]:
Cc1ccc(cc1)c2cc([nH]n2)C(F)(F)F
InChi [?]:
InChI=1/C11H9F3N2/c1-7-2-4-8(5-3-7)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,9,2,5,8,10,13,14,15,16,12,11/E:(2,3)(4,5)(12,13,14)/rA:16nCCCCCCCCCCNNCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9F3N2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.19408 |
Area: | 373.745 |
Solvation: | -2.14955 |
Coulombic: | -30.1291 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 226.198 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.02 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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