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Chemical ID: 5650227
Chemical ID:
5650227
Name [?]:
4-nitro-2-[[3-(trifluoromethyl)phenyl]methyl]isoindoline-1,3-dione
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)CN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H9F3N2O4/c17-16(18,19)10-4-1-3-9(7-10)8-20-14(22)11-5-2-6-12(21(24)25)13(11)15(20)23/h1-7H,8H2
InChi Info:
AuxInfo=1/0/N:1,17,2,6,16,18,4,11,3,5,15,19,20,13,21,7,8,9,10,12,23,14,22,24,25/E:(17,18,19)(24,25)/CRV:21.5/rA:25nCCCCCCCFFFCNCOCCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;d21;s19;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9F3N2O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.97751 |
Area: | 490.856 |
Solvation: | -10.2939 |
Coulombic: | -52.7381 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.249 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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