Chemical ID: 6131092

Cc1c(sc2c1c(ncn2)Oc3cccc(c3)C(F)(F)F)C
Chemical ID:
6131092
Name [?]:
7,8-dimethyl-5-[3-(trifluoromethyl)phenoxy]-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILES [?]:
Cc1c(sc2c1c(ncn2)Oc3cccc(c3)C(F)(F)F)C
InChi [?]:
InChI=1/C15H11F3N2OS/c1-8-9(2)22-14-12(8)13(19-7-20-14)21-11-5-3-4-10(6-11)15(16,17)18/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,14,15,13,17,9,2,3,16,12,6,7,5,18,19,20,21,8,10,11,4/E:(16,17,18)/rA:22nCCCSCCCNCNOCCCCCCCFFFC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s7;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11F3N2OS
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.53329
Area:468.265
Solvation:-2.17334
Coulombic:-39.1519
Bond Count [?]
All:24
Single:17
Double:7
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:324.322
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.72
LogP (Chemaxon):4.86

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