53338814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 26 26 27 28 29 25 25 25 29 29 29 19 43 30 44 30 13 16 33 15 28 13 14 17 31 32 15 20 19 18 22 21 34 23 25 21 24 35 36 26 37 27 38 28 39 27 40 41 42 30 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 0.366 0 1.366 9.0453 8.6793 10.0453 3.4641 11.2774 10.4114 2.5981 5.2241 3.4641 3.4641 4.3301 4.3301 2.5981 2.5981 1.732 3.4641 5.2241 2.5981 3.4641 1.732 6.1301 0.866 3.4641 2.5981 6.1301 9.5453 10.4114 4.0747 3.6762 2.0611 2.0611 5.2169 2.0611 4.001 1.1951 6.6659 4.001 2.5981 6.6659 2.9272 11.8143 6.676 5.31 4.944 4.764 3.398 3.032 0.31 3.898 5.398 4.81 1.2753 3.31 4.31 2.81 1.81 5.81 2.81 6.31 1.31 3.3447 1.81 6.31 7.31 2.8308 5.81 7.31 7.81 1.7892 3.898 4.398 4.2023 4.8926 4.5 3.12 3.9646 1.5 6 7.62 3.1429 7.62 8.43 1.4771 0 4.208 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 14 14 15 16 16 17 18 19 20 22 23 24 26 15 28 14 17 15 20 19 18 22 21 23 21 24 26 27 28 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B31C00000000000000000000000000000000000003C6080000000000000B1F400001F00100800000C0CC19E143CCEF2C81200A80334F74C0482802031622008D8A03F6C980A26E2D2919384700864D011D8D80790D0B20EA0000140001210004000028000242000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoroacetic acid;5-[[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoroacetic acid;5-[[2-(trifluoromethyl)anilino]methyl]-8-quinolinol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoroacetic acid;5-[[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoroacetic acid;5-[[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[[2-(trifluoromethyl)phenyl]amino]methyl]quinolin-8-ol;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,2,2-trifluoroacetic acid;5-[[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H13F3N2O.C2HF3O2/c18-17(19,20)13-5-1-2-6-14(13)22-10-11-7-8-15(23)16-12(11)4-3-9-21-16;3-2(4,5)1(6)7/h1-9,22-23H,10H2;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WDUPNFHHFALQMD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.09086129 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H14F6N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C(F)(F)F)NCC2=C3C=CC=NC3=C(C=C2)O.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C(F)(F)F)NCC2=C3C=CC=NC3=C(C=C2)O.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.09086129 30 0 0 0 0 0 0 0 2 -1