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Chemical ID: 4772161
Chemical ID:
4772161
Name [?]:
3-[4-(trifluoromethyl)phenyl]aminoiminopentane-2,4-dione
SMILES [?]:
CC(=O)C(=NNc1ccc(cc1)C(F)(F)F)C(=O)C
InChi [?]:
InChI=1/C12H11F3N2O2/c1-7(18)11(8(2)19)17-16-10-5-3-9(4-6-10)12(13,14)15/h3-6,16H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,9,11,8,12,2,17,10,7,4,13,14,15,16,6,5,3,18/E:(1,2)(3,4)(5,6)(7,8)(13,14,15)(18,19)/rA:19nCCOCNNCCCCCCCFFFCOC/rB:s1;d2;s2;d4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s13;s13;s4;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11F3N2O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.05666 |
Area: | 443.303 |
Solvation: | -4.02592 |
Coulombic: | -43.6354 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 272.223 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.15 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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