General Information of the Compound
| Compound ID |
CP0429400
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| Compound Name |
4-(1,1,1-trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
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| Structure |
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| Formula |
C12H7F6NO
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| Molecular Weight |
295.182
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| Canonical SMILES |
OC(C=C)(c1ccc(C#N)c(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C12H7F6NO/c1-2-10(20,12(16,17)18)8-4-3-7(6-19)9(5-8)11(13,14)15/h2-5,20H,1H2
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| InChIKey |
KBMOFJHJKCXQNL-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