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Chemical ID: 4748719
Chemical ID:
4748719
Name [?]:
1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILES [?]:
c1c(cc(cc1C(F)(F)F)N2C(=O)CCC2=O)C(F)(F)F
InChi [?]:
InChI=1/C12H7F6NO2/c13-11(14,15)6-3-7(12(16,17)18)5-8(4-6)19-9(20)1-2-10(19)21/h3-5H,1-2H2
InChi Info:
AuxInfo=1/0/N:14,15,1,3,5,2,6,4,12,16,18,7,19,20,21,8,9,10,11,13,17/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14,15,16,17,18)(20,21)/rA:21nCCCCCCCFFFNCOCCCOCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;s11;d12;s12;s14;s11s15;d16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H7F6NO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.9053 |
Area: | 420.972 |
Solvation: | -4.619 |
Coulombic: | -57.8531 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 311.18 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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