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Chemical ID: 6462865
Chemical ID:
6462865
Name [?]:
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
SMILES [?]:
COc1ccc(cc1)OC(=O)c2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C15H11F3O3/c1-20-12-6-8-13(9-7-12)21-14(19)10-2-4-11(5-3-10)15(16,17)18/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,17,14,16,4,8,5,7,12,15,3,6,10,18,19,20,21,11,2,9/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/rA:21nCOCCCCCCOCOCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11F3O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.97373 |
Area: | 463.342 |
Solvation: | -3.60983 |
Coulombic: | -46.6797 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 296.241 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.36 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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