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Chemical ID: 5386497
Chemical ID:
5386497
Name [?]:
(3-chloro-4-methyl-phenyl)carbamoylmethyl 4-(trifluoromethoxy)benzoate
SMILES [?]:
Cc1ccc(cc1Cl)NC(=O)COC(=O)c2ccc(cc2)OC(F)(F)F
InChi [?]:
InChI=1/C17H13ClF3NO4/c1-10-2-5-12(8-14(10)18)22-15(23)9-25-16(24)11-3-6-13(7-4-11)26-17(19,20)21/h2-8H,9H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,17,21,4,18,20,6,12,2,16,5,19,7,10,14,23,8,24,25,26,9,11,15,13,22/E:(3,4)(6,7)(19,20,21)/rA:26nCCCCCCCClNCOCOCOCCCCCCOCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClF3NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6749 |
Area: | 568.82 |
Solvation: | -3.54559 |
Coulombic: | -73.4883 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.737 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.71 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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