69517747 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 9 9 9 8 8 8 8 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 4 5 5 6 7 7 8 8 8 9 9 10 10 10 11 12 14 14 15 15 17 18 19 19 19 20 20 20 13 13 13 8 11 16 19 16 17 31 9 13 21 12 16 11 12 14 15 22 18 23 17 24 18 25 20 26 27 28 29 30 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 4 9 13 21 3 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 8.3003 8.6663 7.3003 6.0682 7.8003 8.6663 2.5381 6.9343 6.9343 5.2022 5.2022 6.0682 7.8003 4.3083 4.3083 7.8003 3.4022 3.4022 8.6663 8.6663 6.9343 6.0682 4.3154 4.3154 2.8665 8.8784 9.2769 9.2863 8.6663 8.0463 2 -0.951 -2.317 -2.683 -1.817 1.183 -0.317 -1.8411 -1.317 -0.317 -0.317 -1.317 0.183 -1.817 0.2177 -1.8516 0.183 -1.3378 -0.2962 1.683 2.683 -1.937 0.803 0.8376 -2.4716 0.0159 1.1004 1.7907 2.683 3.303 2.683 -1.5332 3 8 8 8 8 8 8 8 10 10 11 14 15 17 13 11 14 15 18 17 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 405 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703980000000000000000000000000000000000000304000000000000000810000001B00000800000C14A09812320E80000600880220D208000208002020000888010608C80C273686311A827820A5E01508B98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 7-hydroxy-2-(trifluoromethyl)-2<I>H</I>-chromene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 7-oxidanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H11F3O4/c1-2-19-12(18)9-5-7-3-4-8(17)6-10(7)20-11(9)13(14,15)16/h3-6,11,17H,2H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CRBGDPSNUKPVBI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.06094331 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H11F3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.06094331 20 1 0 1 0 0 0 0 1 -1