Chemical ID: 6615022

c1cc(ccc1CSc2c(c(cc(n2)c3ccc(cc3)F)C(F)(F)F)C#N)F
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

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