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Chemical ID: 6559562
Chemical ID:
6559562
Name [?]:
(2-sec-butylphenyl)carbamoylmethyl 4-(trifluoromethoxy)benzoate
SMILES [?]:
CCC(C)c1ccccc1NC(=O)COC(=O)c2ccc(cc2)OC(F)(F)F
InChi [?]:
InChI=1/C20H20F3NO4/c1-3-13(2)16-6-4-5-7-17(16)24-18(25)12-27-19(26)14-8-10-15(11-9-14)28-20(21,22)23/h4-11,13H,3,12H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,4,2,7,8,6,9,19,23,20,22,14,3,18,21,5,10,12,16,25,26,27,28,11,13,17,15,24/E:(8,9)(10,11)(21,22,23)/rA:28cCCCCCCCCCCNCOCOCOCCCCCCOCFFF/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20F3NO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5475 |
Area: | 603.908 |
Solvation: | -3.55019 |
Coulombic: | -74.4407 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 395.372 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.63 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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