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Chemical ID: 4120165
Chemical ID:
4120165
Name [?]:
4-[2,2,2-trifluoro-1-(4-oxidophenyl)-1-(trifluoromethyl)ethyl]phenolate
SMILES [?]:
c1cc(ccc1C(c2ccc(cc2)[O-])(C(F)(F)F)C(F)(F)F)[O-]
InChi [?]:
InChI=1/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H/p-2
InChi Info:
AuxInfo=1/1/N:1,5,9,13,2,4,10,12,6,8,3,11,7,15,19,16,17,18,20,21,22,23,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17,18,19,20,21)(22,23)/rA:23nCCCCCCCCCCCCCO-CFFFCFFFO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s7;s15;s15;s15;s7;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H8F6O2-2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -94.076 |
Area: | 432.28 |
Solvation: | -104.883 |
Coulombic: | 15.5637 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 334.213 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.47 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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