4332683 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 8 8 8 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 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 9 10 10 11 11 11 13 13 14 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 12 19 13 44 19 8 16 17 18 12 14 10 20 21 22 14 15 12 13 15 19 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 5 11 19 23 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 32 33 34 35 36 37 38 39 40 41 42 43 44 7.8067 8.0304 6.634 6.4103 6.103 7.9939 4.5981 4.5981 2.866 3.732 5.4641 5.4641 6.4103 3.732 4.5981 4.5981 3.5981 5.5981 6.9939 2 2.366 3.366 7.2204 3.1951 4.5981 3.9781 4.5981 5.2181 3.5981 2.9781 3.5981 5.5981 6.2181 5.5981 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 5.4967 0.9805 2.3769 2.6006 -0.4053 2.1558 0.3994 -1.6006 -0.6006 1.3994 0.8994 0.8994 -0.1006 1.2042 -0.1006 1.3994 -2.6006 -1.6006 -1.6006 0.3994 1.8994 0.5334 2.2654 1.7905 -0.4106 2.0194 -2.6006 -3.2206 -2.6006 -0.9806 -1.6006 -2.2206 -2.2206 -1.6006 -0.9806 2.4364 2.2094 1.3625 0.8434 -0.0035 0.2234 1.9554 2.8024 2.5754 2.2857 8 8 8 8 8 8 3 8 8 10 10 11 11 13 12 14 14 15 12 15 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 487 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783180000000000000000000000000000120000000300000000000000048010000001B00000800000E44809810320E80000600880220D208020208002020000088014408880D273284351A827A20A5C0110BB8078AC8F08FA0000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)benzofuran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-2-benzofuranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-di<I>tert</I>-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)coumaran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RVNOANDLZIIFHB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.14427901 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H21F3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.14427901 23 1 0 1 0 0 0 0 1 -1