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Chemical ID: 4521089
Chemical ID:
4521089
Name [?]:
ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c(cc(n1)C(F)(F)F)C
InChi [?]:
InChI=1/C9H11F3N2O2/c1-3-16-8(15)5-14-6(2)4-7(13-14)9(10,11)12/h4H,3,5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,9,6,8,10,4,12,13,14,15,11,7,5,3/E:(10,11,12)/rA:16nCCOCOCNCCCNCFFFC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;s7d10;s10;s12;s12;s12;s8;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11F3N2O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.58614 |
Area: | 394.023 |
Solvation: | -3.26444 |
Coulombic: | -41.8616 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 236.191 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.8 |
LogP (Chemaxon): | 1.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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