45479748 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 45 46 47 48 49 50 51 52 53 9 9 9 8 8 8 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 1 1 1 1 1 1 1 1 6 -1 7 -1 1 2 3 4 4 5 5 6 7 8 9 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 24 24 24 25 25 25 26 26 27 27 27 28 28 23 23 23 16 24 10 25 29 30 29 30 15 26 50 51 13 14 31 32 15 33 34 16 35 36 17 37 38 18 19 21 39 22 40 21 22 23 41 42 45 46 47 26 43 44 48 49 28 29 52 30 53 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 10 -1 5 15 17 13 2 1 27 29 52 28 30 53 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 45 46 47 48 49 50 51 52 53 9.5991 8.5991 7.5991 11.1972 7.7331 3.4641 0 1.732 0.866 7.7331 6.001 9.4651 9.4651 10.3312 8.5991 10.3312 8.5991 9.4651 7.7331 8.5991 9.4651 7.7331 8.5991 11.1972 6.8671 6.8671 2.5981 1.732 2.5981 0.866 8.8546 9.2531 10.0757 9.6772 10.9417 10.5432 9.7206 10.1191 10.0021 7.1962 10.0021 7.1962 6.655 6.2565 10.5772 11.1972 11.8172 7.0791 7.4776 6.001 5.4641 3.135 1.732 9.12 10.12 9.12 1.62 3.62 3.75 5.75 3.75 4.25 4.62 1.62 3.62 4.62 3.12 5.12 2.12 6.12 6.62 6.62 8.12 7.62 7.62 9.12 0.62 3.12 2.12 5.25 5.75 4.25 5.25 3.7277 3.0374 4.5123 5.2026 3.0123 3.7026 2.2277 1.5374 6.31 6.31 7.93 7.93 3.7026 3.0123 0.62 0 0.62 1.5374 2.2277 1 1.93 5.56 6.37 8 8 8 8 8 8 17 17 18 19 20 20 18 19 21 22 21 22 -2 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 435 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3980000000000000000000000000000000000000300000000000000000010000001F00140000000C08E19816320880500400A80320F208000200002000000888803000D80A24A280111080300024900008898780C0E00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-butenedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-but-2-enedioate;2-[(<I>E</I>)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylamine;maleate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b20-14+;2-1- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LFMYNZPAVPMEGP-PIDGMYBPSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.15082094 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23F3N2O6-2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F.C(=CC(=O)[O-])C(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F.C(=C\C(=O)[O-])\C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 137 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.15082094 30 0 0 0 2 2 0 0 2 2