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Chemical ID: 5804411
Chemical ID:
5804411
Name [?]:
3-[[3-(trifluoromethyl)phenyl]aminomethyl]benzooxazole-2-thione
SMILES [?]:
c1ccc2c(c1)n(c(=S)o2)CNc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C15H11F3N2OS/c16-15(17,18)10-4-3-5-11(8-10)19-9-20-12-6-1-2-7-13(12)21-14(20)22/h1-8,19H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,15,16,14,6,3,18,11,17,13,5,4,8,19,20,21,22,12,7,10,9/E:(16,17,18)/rA:22nCCCCCCNCSOCNCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s4s8;s7;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11F3N2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68585 |
Area: | 488.125 |
Solvation: | -2.51727 |
Coulombic: | -48.482 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 324.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.71 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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