91778 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 17 9 9 9 8 7 7 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 2 3 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 14 14 16 16 17 17 18 18 18 19 19 20 20 23 23 23 13 22 15 15 15 12 18 9 10 12 21 11 14 13 15 13 21 24 25 16 17 19 26 20 27 23 28 29 22 30 22 31 32 33 34 1 1 1 1 1 1 1 1 1 1 3 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 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 6.75 5.6622 3.9866 5.3834 3.7654 3.6942 4.8532 8.3733 5.6622 5.1622 6.4712 3.9021 6.1622 5.6622 4.5744 4.7962 6.5282 2.7431 4.7962 6.5282 7.4223 5.6622 2 3.8158 3.2825 4.2592 7.0652 2.2546 3.0342 4.2592 7.0652 2.4149 1.5392 1.5851 2.7694 -3.5784 3.5784 3.3572 2.1816 -0.2778 1.0094 0.3913 0.4216 1.9604 1.0094 0.7003 1.9604 -0.5784 2.7694 -1.0784 -1.0784 -0.5868 -2.0784 -2.0784 0.7003 -2.5784 0.0823 1.3143 0.722 -0.7684 -0.7684 -0.9685 -1.1343 -2.3884 -2.3884 0.543 0.4972 -0.3785 8 8 8 8 8 8 8 8 8 8 8 7 7 9 10 11 14 14 16 17 19 20 9 10 11 13 13 16 17 19 20 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073218004100000000000000000000000016000000030000000000000000001C000001F0240000001AC0AA19E363280930C1400B00724624400A2802021052408D8202846B808A0E2C193918C2008608000C8CA0F1080C00E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-3-pyrrolecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromanyl-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CWFOCCVIPCEQCK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.96954 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11BrClF3N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.61 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.96954 23 0 0 0 0 0 0 0 1 -1