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Chemical ID: 3993229
Chemical ID:
3993229
Name [?]:
1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)N2C(=O)C=CC2=O
InChi [?]:
InChI=1/C11H6F3NO2/c12-11(13,14)7-3-1-2-4-8(7)15-9(16)5-6-10(15)17/h1-6H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,14,15,5,4,12,16,7,8,9,10,11,13,17/E:(5,6)(9,10)(12,13,14)(16,17)/rA:17nCCCCCCCFFFNCOCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;s11;d12;s12;d14;s11s15;d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H6F3NO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.60754 |
Area: | 356.031 |
Solvation: | -3.29324 |
Coulombic: | -43.4586 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 241.166 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.96 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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