General Information of the Compound
| Compound ID |
CP0429403
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| Compound Name |
2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-5,5-dimethylhex-3-yn-2-yl)benzonitrile
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| Structure |
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| Formula |
C16H15ClF3NO
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| Molecular Weight |
329.749
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| Canonical SMILES |
Cc1c(Cl)c(ccc1C(O)(C#CC(C)(C)C)C(F)(F)F)C#N
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| InChI |
InChI=1S/C16H15ClF3NO/c1-10-12(6-5-11(9-21)13(10)17)15(22,16(18,19)20)8-7-14(2,3)4/h5-6,22H,1-4H3
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| InChIKey |
GDLPVXBXOGDBGJ-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound