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Chemical ID: 5501177
Chemical ID:
5501177
Name [?]:
(ethyl-phenyl-carbamoyl)methyl 4-(trifluoromethoxy)benzoate
SMILES [?]:
CCN(c1ccccc1)C(=O)COC(=O)c2ccc(cc2)OC(F)(F)F
InChi [?]:
InChI=1/C18H16F3NO4/c1-2-22(14-6-4-3-5-7-14)16(23)12-25-17(24)13-8-10-15(11-9-13)26-18(19,20)21/h3-11H,2,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,6,8,5,9,17,21,18,20,12,16,4,19,10,14,23,24,25,26,3,11,15,13,22/E:(4,5)(6,7)(8,9)(10,11)(19,20,21)/rA:26nCCNCCCCCCCOCOCOCCCCCCOCFFF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16F3NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2656 |
Area: | 556.829 |
Solvation: | -3.65513 |
Coulombic: | -69.2965 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 367.319 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.43 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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