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Chemical ID: 4735951
Chemical ID:
4735951
Name [?]:
1-[2-[4-(trifluoromethoxy)phenyl]thiazol-4-yl]ethanone
SMILES [?]:
CC(=O)c1csc(n1)c2ccc(cc2)OC(F)(F)F
InChi [?]:
InChI=1/C12H8F3NO2S/c1-7(17)10-6-19-11(16-10)8-2-4-9(5-3-8)18-12(13,14)15/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,10,14,11,13,5,2,9,12,4,7,16,17,18,19,8,3,15,6/E:(2,3)(4,5)(13,14,15)/rA:19nCCOCCSCNCCCCCCOCFFF/rB:s1;d2;s2;d4;s5;s6;s4d7;s7;s9;d10;s11;d12;d9s13;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8F3NO2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.76489 |
Area: | 431.553 |
Solvation: | -2.02393 |
Coulombic: | -47.0455 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 287.259 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.46 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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