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Chemical ID: 6462868
Chemical ID:
6462868
Name [?]:
(2,5-dimethylphenyl) 4-(trifluoromethyl)benzoate
SMILES [?]:
Cc1ccc(c(c1)OC(=O)c2ccc(cc2)C(F)(F)F)C
InChi [?]:
InChI=1/C16H13F3O2/c1-10-3-4-11(2)14(9-10)21-15(20)12-5-7-13(8-6-12)16(17,18)19/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,3,4,12,16,13,15,7,2,5,11,14,6,9,17,18,19,20,10,8/E:(5,6)(7,8)(17,18,19)/rA:21nCCCCCCCOCOCCCCCCCFFFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13F3O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.49687 |
Area: | 458.889 |
Solvation: | -1.97535 |
Coulombic: | -40.8895 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.268 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.11 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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