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Chemical ID: 7196351
Chemical ID:
7196351
Name [?]:
methyl 1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxylate
SMILES [?]:
COC(=O)c1ccn(n1)COc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C13H11F3N2O3/c1-20-12(19)11-5-6-18(17-11)8-21-10-4-2-3-9(7-10)13(14,15)16/h2-7H,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,6,7,17,10,16,12,5,3,18,19,20,21,9,8,4,2,11/E:(14,15,16)/rA:21nCOCOCCCNNCOCCCCCCCFFF/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11F3N2O3 |
All Atoms: | 32 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.79918 |
Area: | 475.481 |
Solvation: | -4.08785 |
Coulombic: | -51.5816 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 300.233 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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