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Chemical ID: 4375245
Chemical ID:
4375245
Name [?]:
2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILES [?]:
c1cc(c(cc1C(F)(F)F)N2C(=O)C3CCCCC3C2=O)Cl
InChi [?]:
InChI=1/C15H13ClF3NO2/c16-11-6-5-8(15(17,18)19)7-12(11)20-13(21)9-3-1-2-4-10(9)14(20)22/h5-7,9-10H,1-4H2
InChi Info:
AuxInfo=1/0/N:16,17,15,18,1,2,5,6,14,19,3,4,12,20,7,22,8,9,10,11,13,21/E:(1,2)(3,4)(9,10)(13,14)(17,18,19)(21,22)/rA:22cCCCCCCCFFFNCOCCCCCCCOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;s11;d12;s12;s14;s15;s16;s17;s14s18;s11s19;d20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClF3NO2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.00039 |
Area: | 452.724 |
Solvation: | -3.31772 |
Coulombic: | -42.7292 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 331.717 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.67 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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