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Chemical ID: 4348765
Chemical ID:
4348765
Name [?]:
3-[[2-chloro-5-(trifluoromethyl)phenyl]aminomethylene]pentane-2,4-dione
SMILES [?]:
CC(=O)C(=CNc1cc(ccc1Cl)C(F)(F)F)C(=O)C
InChi [?]:
InChI=1/C13H11ClF3NO2/c1-7(19)10(8(2)20)6-18-12-5-9(13(15,16)17)3-4-11(12)14/h3-6,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,10,11,8,5,2,18,9,4,12,7,14,13,15,16,17,6,3,19/E:(1,2)(7,8)(15,16,17)(19,20)/rA:20nCCOCCNCCCCCCClCFFFCOC/rB:s1;d2;s2;d4;s5;s6;s7;d8;s9;d10;d7s11;s12;s9;s14;s14;s14;s4;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11ClF3NO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.66112 |
Area: | 465.475 |
Solvation: | -3.97577 |
Coulombic: | -43.7342 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 305.68 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.25 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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