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Chemical ID: 6690142
Chemical ID:
6690142
Name [?]:
ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]-propanoate
SMILES [?]:
CCOC(=O)CC(=O)c1cccc(c1)C(F)(F)F
InChi [?]:
InChI=1/C12H11F3O3/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,10,12,14,6,9,13,7,4,15,16,17,18,8,5,3/E:(13,14,15)/rA:18nCCOCOCCOCCCCCCCFFF/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;d10;s11;d12;d9s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11F3O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.99936 |
Area: | 424.357 |
Solvation: | -4.60957 |
Coulombic: | -42.6731 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 260.209 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.31 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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