ChemDB: Chemical Search
Download
Chemical ID: 4516263
Chemical ID:
4516263
Name [?]:
5-fluoro-2-[3-(trifluoromethyl)phenyl]-isoindoline-1,3-dione
SMILES [?]:
c1cc(cc(c1)N2C(=O)c3ccc(cc3C2=O)F)C(F)(F)F
InChi [?]:
InChI=1/C15H7F4NO2/c16-9-4-5-11-12(7-9)14(22)20(13(11)21)10-3-1-2-8(6-10)15(17,18)19/h1-7H
InChi Info:
AuxInfo=1/0/N:1,2,6,12,11,4,14,3,13,5,10,15,8,16,19,18,20,21,22,7,9,17/E:(17,18,19)/rA:22nCCCCCCNCOCCCCCCCOFCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s7s15;d16;s13;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H7F4NO2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.28359 |
Area: | 434.608 |
Solvation: | -3.58162 |
Coulombic: | -48.3261 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 309.215 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.33 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|