23354352 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 9 9 9 9 9 9 8 7 7 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 2 3 4 5 6 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 15 16 16 19 19 21 21 22 22 23 23 24 24 25 18 18 18 20 20 20 17 11 17 28 10 16 11 12 14 15 18 14 15 20 26 27 17 19 21 22 23 29 24 30 25 31 25 32 33 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 3.5981 4.5981 5.5981 2 3.366 2.366 8.1282 6.358 6.358 5.4641 5.4641 4.5981 3.732 4.5981 3.732 7.2641 7.2641 4.5981 8.1282 2.866 8.9962 8.1244 9.8602 8.9884 9.8564 4.5981 3.1951 6.3509 8.9985 7.5862 10.3984 8.986 10.3921 -1.433 -2.433 -1.433 2.067 2.433 0.701 1.5911 1.6016 -0.4677 0.067 1.067 -0.433 1.067 1.567 0.067 0.0462 1.0878 -1.433 -0.4572 1.567 0.0395 -1.4572 -0.4638 -1.9605 -1.4638 2.187 -0.243 2.2216 0.6595 -1.7651 -0.1559 -2.5805 -1.7759 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 13 13 16 19 19 21 22 23 24 11 17 10 16 11 12 14 15 14 15 17 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B21C0000000000000000000000000000000000000306080000000000000814000001F00100000000C0881981030C082C00000A803257254008200002102000888012074980860B2C09591942008609400C8C8071888C08E08000240000200201000048000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-5,7-bis(trifluoromethyl)-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-5,7-bis(trifluoromethyl)-1H-quinoxalin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-5,7-bis(trifluoromethyl)-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-5,7-bis(trifluoromethyl)-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-5,7-bis(trifluoromethyl)-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-5,7-bis(trifluoromethyl)-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H8F6N2O/c17-15(18,19)9-6-10(16(20,21)22)13-11(7-9)23-14(25)12(24-13)8-4-2-1-3-5-8/h1-7H,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LXHBUXROTPFROV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.05408186 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H8F6N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3NC2=O)C(F)(F)F)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3NC2=O)C(F)(F)F)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.05408186 25 0 0 0 0 0 0 0 1 -1