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Chemical ID: 6672473
Chemical ID:
6672473
Name [?]:
butyl 4-[[2-(trifluoromethyl)phenyl]carbamoyloxy]benzoate
SMILES [?]:
CCCCOC(=O)c1ccc(cc1)OC(=O)Nc2ccccc2C(F)(F)F
InChi [?]:
InChI=1/C19H18F3NO4/c1-2-3-12-26-17(24)13-8-10-14(11-9-13)27-18(25)23-16-7-5-4-6-15(16)19(20,21)22/h4-11H,2-3,12H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,21,20,22,19,9,13,10,12,4,8,11,23,18,6,15,24,25,26,27,17,7,16,5,14/E:(8,9)(10,11)(20,21,22)/rA:27nCCCCOCOCCCCCCOCONCCCCCCCFFF/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18F3NO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0074 |
Area: | 593.05 |
Solvation: | -2.81889 |
Coulombic: | -73.6734 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 381.346 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.22 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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