Chemical ID: 4720232

Cn1c(=O)cc(nc1SCc2c(cccc2Cl)F)C(F)(F)F
Chemical ID:
4720232
Name [?]:
2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILES [?]:
Cn1c(=O)cc(nc1SCc2c(cccc2Cl)F)C(F)(F)F
InChi [?]:
InChI=1/C13H9ClF4N2OS/c1-20-11(21)5-10(13(16,17)18)19-12(20)22-6-7-8(14)3-2-4-9(7)15/h2-5H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,5,10,11,16,12,6,3,8,19,17,18,20,21,22,7,2,4,9/E:(16,17,18)/rA:22nCNCOCCNCSCCCCCCCClFCFFF/rB:s1;s2;d3;s3;d5;s6;s2d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s12;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H9ClF4N2OS
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:8.76801
Area:485.217
Solvation:-3.36242
Coulombic:-45.595
Bond Count [?]
All:23
Single:17
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:352.736
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.4
LogP (Chemaxon):4.66

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Descriptor Annotations

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