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Chemical ID: 6151095
Chemical ID:
6151095
Name [?]:
2-[5-(trifluoromethyl)benzothiazol-2-yl]acetonitrile
SMILES [?]:
c1cc2c(cc1C(F)(F)F)nc(s2)CC#N
InChi [?]:
InChI=1/C10H5F3N2S/c11-10(12,13)6-1-2-8-7(5-6)15-9(16-8)3-4-14/h1-2,5H,3H2
InChi Info:
AuxInfo=1/0/N:1,2,14,15,5,6,4,3,12,7,8,9,10,16,11,13/E:(11,12,13)/rA:16nCCCCCCCFFFNCSCCN/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;d11;s3s12;s12;s14;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H5F3N2S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.13288 |
Area: | 387.536 |
Solvation: | -2.55553 |
Coulombic: | -26.0683 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 242.221 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.03 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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