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Chemical ID: 3991865
Chemical ID:
3991865
Name [?]:
N-[2-chloro-5-(trifluoromethyl)phenyl]benzothiazol-2-amine
SMILES [?]:
c1ccc2c(c1)nc(s2)Nc3cc(ccc3Cl)C(F)(F)F
InChi [?]:
InChI=1/C14H8ClF3N2S/c15-9-6-5-8(14(16,17)18)7-11(9)20-13-19-10-3-1-2-4-12(10)21-13/h1-7H,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,15,12,13,16,5,11,4,8,18,17,19,20,21,7,10,9/E:(16,17,18)/rA:21nCCCCCCNCSNCCCCCCClCFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;d12;s13;d14;d11s15;s16;s13;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8ClF3N2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.67012 |
Area: | 463.067 |
Solvation: | -1.90656 |
Coulombic: | -38.6084 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 328.741 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.69 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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