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Chemical ID: 6141163
Chemical ID:
6141163
Name [?]:
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-furyl]-2-cyano-N-(2,3-dichlorophenyl)-prop-2-enamide
SMILES [?]:
c1cc(c(c(c1)Cl)Cl)NC(=O)C(=Cc2ccc(o2)c3cc(ccc3Cl)C(F)(F)F)C#N
InChi [?]:
InChI=1/C21H10Cl3F3N2O2/c22-15-6-4-12(21(25,26)27)9-14(15)18-7-5-13(31-18)8-11(10-28)20(30)29-17-3-1-2-16(23)19(17)24/h1-9H,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,6,2,22,15,23,16,13,20,30,12,21,14,19,24,5,3,17,4,10,26,25,7,8,27,28,29,31,9,11,18/E:(25,26,27)/rA:31nCCCCCCClClNCOCCCCCCOCCCCCCClCFFFCN/rB:s1;d2;s3;d4;d1s5;s5;s4;s3;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s24;s21;s26;s26;s26;s12;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H10Cl3F3N2O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.096 |
Area: | 597.583 |
Solvation: | -3.84359 |
Coulombic: | -52.4202 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 485.67 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.36 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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