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Chemical ID: 6615022
Chemical ID:
6615022
Name [?]:
6-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILES [?]:
c1cc(ccc1CSc2c(c(cc(n2)c3ccc(cc3)F)C(F)(F)F)C#N)F
InChi [?]:
InChI=1/C20H11F5N2S/c21-14-5-1-12(2-6-14)11-28-19-16(10-26)17(20(23,24)25)9-18(27-19)13-3-7-15(22)8-4-13/h1-9H,11H2
InChi Info:
AuxInfo=1/0/N:1,5,16,20,2,4,17,19,12,26,7,6,15,3,18,10,11,13,9,22,28,21,23,24,25,27,14,8/E:(1,2)(3,4)(5,6)(7,8)(23,24,25)/rA:28nCCCCCCCSCCCCCNCCCCCCFCFFFCNF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s17;d18;d15s19;s18;s11;s22;s22;s22;s10;t26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H11F5N2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39214 |
Area: | 567.931 |
Solvation: | -4.80615 |
Coulombic: | -35.2612 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 406.373 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.04 |
LogP (Chemaxon): | 6.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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