Chemical ID: 5650227

c1cc(cc(c1)C(F)(F)F)CN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue