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Chemical ID: 6141157
Chemical ID:
6141157
Name [?]:
N-(4-chlorophenyl)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-furyl]-2-cyano-prop-2-enamide
SMILES [?]:
c1cc(ccc1NC(=O)C(=Cc2ccc(o2)c3cc(ccc3Cl)C(F)(F)F)C#N)Cl
InChi [?]:
InChI=1/C21H11Cl2F3N2O2/c22-14-2-4-15(5-3-14)28-20(29)12(11-27)9-16-6-8-19(30-16)17-10-13(21(24,25)26)1-7-18(17)23/h1-10H,(H,28,29)
InChi Info:
AuxInfo=1/1/N:20,2,4,1,5,13,21,14,11,18,28,10,19,3,6,12,17,22,15,8,24,30,23,25,26,27,29,7,9,16/E:(2,3)(4,5)(24,25,26)/rA:30nCCCCCCNCOCCCCCCOCCCCCCClCFFFCNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s22;s19;s24;s24;s24;s10;t28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H11Cl2F3N2O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5315 |
Area: | 589.327 |
Solvation: | -4.20172 |
Coulombic: | -51.483 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 451.225 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.74 |
LogP (Chemaxon): | 5.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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