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Chemical ID: 5020018
Chemical ID:
5020018
Name [?]:
N,4-dimethyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(C)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
InChi [?]:
InChI=1/C18H15F6NO2/c1-11-3-5-12(6-4-11)15(26)25(2)14-9-7-13(8-10-14)16(27,17(19,20)21)18(22,23)24/h3-10,27H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,3,7,4,6,14,16,13,17,2,5,15,12,8,18,19,23,20,21,22,24,25,26,10,9,27/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20,21,22,23,24)/rA:27nCCCCCCCCONCCCCCCCCCFFFCFFFO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s10;s12;d13;s14;d15;d12s16;s15;s18;s19;s19;s19;s18;s23;s23;s23;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15F6NO2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61858 |
Area: | 521.416 |
Solvation: | -3.41682 |
Coulombic: | -72.4295 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 391.308 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.4 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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