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Chemical ID: 6668076
Chemical ID:
6668076
Name [?]:
(2-bromo-4,5-dimethyl-phenyl) [2-(trifluoromethyl)phenyl]aminoformate
SMILES [?]:
Cc1cc(c(cc1C)Br)OC(=O)Nc2ccccc2C(F)(F)F
InChi [?]:
InChI=1/C16H13BrF3NO2/c1-9-7-12(17)14(8-10(9)2)23-15(22)21-13-6-4-3-5-11(13)16(18,19)20/h3-8H,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:8,1,17,16,18,15,6,3,7,2,19,5,14,4,11,20,9,21,22,23,13,12,10/E:(18,19,20)/rA:23nCCCCCCCCBrOCONCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s4;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13BrF3NO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6691 |
Area: | 497.09 |
Solvation: | -1.75812 |
Coulombic: | -53.89 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 388.179 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.61 |
LogP (Chemaxon): | 6.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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