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Chemical ID: 4692989
Chemical ID:
4692989
Name [?]:
2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]-pyrimidine
SMILES [?]:
CSc1nc(cc(n1)Oc2cccc(c2)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C13H8F6N2OS/c1-23-11-20-9(13(17,18)19)6-10(21-11)22-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,12,13,11,15,6,14,10,5,7,3,16,20,17,18,19,21,22,23,4,8,9,2/E:(14,15,16)(17,18,19)/rA:23nCSCNCCCNOCCCCCCCFFFCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s12;d13;d10s14;s14;s16;s16;s16;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8F6N2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.59184 |
Area: | 473.091 |
Solvation: | -3.23544 |
Coulombic: | -57.9498 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.272 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.71 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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