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Chemical ID: 7334717
Chemical ID:
7334717
Name [?]:
(2,3,6-trimethylphenyl) 3-(trifluoromethyl)benzoate
SMILES [?]:
Cc1ccc(c(c1C)OC(=O)c2cccc(c2)C(F)(F)F)C
InChi [?]:
InChI=1/C17H15F3O2/c1-10-7-8-11(2)15(12(10)3)22-16(21)13-5-4-6-14(9-13)17(18,19)20/h4-9H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,8,14,13,15,3,4,17,2,5,7,12,16,6,10,18,19,20,21,11,9/E:(18,19,20)/rA:22nCCCCCCCCOCOCCCCCCCFFFC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15F3O2 |
All Atoms: | 37 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.66866 |
Area: | 476.326 |
Solvation: | -2.2395 |
Coulombic: | -40.2227 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.295 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.34 |
LogP (Chemaxon): | 5.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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