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Chemical ID: 5414708
Chemical ID:
5414708
Name [?]:
[4-(trifluoromethoxy)phenyl]carbamoylmethyl 4-bromobenzoate
SMILES [?]:
c1cc(ccc1C(=O)OCC(=O)Nc2ccc(cc2)OC(F)(F)F)Br
InChi [?]:
InChI=1/C16H11BrF3NO4/c17-11-3-1-10(2-4-11)15(23)24-9-14(22)21-12-5-7-13(8-6-12)25-16(18,19)20/h1-8H,9H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,15,19,16,18,10,6,3,14,17,11,7,21,25,22,23,24,13,12,8,9,20/E:(1,2)(3,4)(5,6)(7,8)(18,19,20)/rA:25nCCCCCCCOOCCONCCCCCCOCFFFBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11BrF3NO4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2183 |
Area: | 549.454 |
Solvation: | -3.51804 |
Coulombic: | -73.3283 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 418.162 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.66 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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