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Chemical ID: 3966695
Chemical ID:
3966695
Name [?]:
2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide
SMILES [?]:
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,3,8,9,12,2,7,11,10,4,13,14,15,16,6,17,5,18,19/E:(1,2)(12,13,14)(18,19)/CRV:16.5/rA:19nCCCCONCCCCCCCFFFN+OO-/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;s13;s13;s10;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11F3N2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.39828 |
Area: | 417.242 |
Solvation: | -9.03276 |
Coulombic: | -46.0794 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 276.212 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.52 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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