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Chemical ID: 5343725
Chemical ID:
5343725
Name [?]:
3-[5-(4-bromophenyl)-2-furyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-prop-2-enamide
SMILES [?]:
c1cc(ccc1c2ccc(o2)C=C(C#N)C(=O)Nc3cc(ccc3Cl)C(F)(F)F)Br
InChi [?]:
InChI=1/C21H11BrClF3N2O2/c22-15-4-1-12(2-5-15)19-8-6-16(30-19)9-13(11-27)20(29)28-18-10-14(21(24,25)26)3-7-17(18)23/h1-10H,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,5,22,2,4,9,23,8,12,20,14,6,13,21,3,10,24,19,7,16,26,30,25,27,28,29,15,18,17,11/E:(1,2)(4,5)(24,25,26)/rA:30nCCCCCCCCCCOCCCNCONCCCCCCClCFFFBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;w12;s13;t14;s13;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s21;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H11BrClF3N2O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1024 |
Area: | 631.579 |
Solvation: | -3.68703 |
Coulombic: | -52.0363 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 495.676 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.91 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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