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Chemical ID: 6046652
Chemical ID:
6046652
Name [?]:
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide
SMILES [?]:
CC(C)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O
InChi [?]:
InChI=1/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,3,8,9,12,7,11,10,4,2,13,14,15,16,6,17,5,20,18,19/E:(1,2)(12,13,14)(19,20)/CRV:16.5/rA:20nCCCCONCCCCCCCFFFN+OO-O/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;s13;s13;s10;d17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11F3N2O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.13946 |
Area: | 429.708 |
Solvation: | -9.60325 |
Coulombic: | -64.2362 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 292.211 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.57 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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