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Chemical ID: 5388922
Chemical ID:
5388922
Name [?]:
(3,5-dichlorophenyl)carbamoylmethyl 4-(trifluoromethoxy)benzoate
SMILES [?]:
c1cc(ccc1C(=O)OCC(=O)Nc2cc(cc(c2)Cl)Cl)OC(F)(F)F
InChi [?]:
InChI=1/C16H10Cl2F3NO4/c17-10-5-11(18)7-12(6-10)22-14(23)8-25-15(24)9-1-3-13(4-2-9)26-16(19,20)21/h1-7H,8H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,17,15,19,10,6,16,18,14,3,11,7,23,21,20,24,25,26,13,12,8,9,22/E:(1,2)(3,4)(6,7)(10,11)(17,18)(19,20,21)/rA:26nCCCCCCCOOCCONCCCCCCClClOCFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s16;s3;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10Cl2F3NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1255 |
Area: | 588.941 |
Solvation: | -3.59802 |
Coulombic: | -73.3328 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.156 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.11 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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