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Chemical ID: 5521678
Chemical ID:
5521678
Name [?]:
(2,6-dimethylphenyl)carbamoylmethyl 4-(trifluoromethoxy)benzoate
SMILES [?]:
Cc1cccc(c1NC(=O)COC(=O)c2ccc(cc2)OC(F)(F)F)C
InChi [?]:
InChI=1/C18H16F3NO4/c1-11-4-3-5-12(2)16(11)22-15(23)10-25-17(24)13-6-8-14(9-7-13)26-18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,4,3,5,16,20,17,19,11,2,6,15,18,9,7,13,22,23,24,25,8,10,14,12,21/E:(1,2)(4,5)(6,7)(8,9)(11,12)(19,20,21)/rA:26nCCCCCCCNCOCOCOCCCCCCOCFFFC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16F3NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0388 |
Area: | 551.933 |
Solvation: | -3.75948 |
Coulombic: | -73.0229 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 367.319 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.32 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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