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Chemical ID: 6450244
Chemical ID:
6450244
Name [?]:
ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]amino-propanoate
SMILES [?]:
CCOC(=O)CC(=O)Nc1cccc(c1)C(F)(F)F
InChi [?]:
InChI=1/C12H12F3NO3/c1-2-19-11(18)7-10(17)16-9-5-3-4-8(6-9)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,12,13,11,15,6,14,10,7,4,16,17,18,19,9,8,5,3/E:(13,14,15)/rA:19nCCOCOCCONCCCCCCCFFF/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12F3NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.48149 |
Area: | 441.088 |
Solvation: | -4.54572 |
Coulombic: | -54.4191 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 275.224 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.15 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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