44461573 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 9 9 9 8 8 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 6 6 7 7 7 8 8 9 9 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 18 20 22 10 12 8 13 24 9 10 14 10 11 12 15 12 23 18 19 16 25 17 26 17 28 29 20 21 27 22 22 30 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 5.4641 3.732 2 7.1962 7.1962 5.4641 8.0622 6.3301 8.0622 7.1962 6.3301 7.1962 4.5981 8.9561 8.9561 9.8622 9.8622 4.5981 3.732 3.732 2.866 2.866 5.7932 5.4641 8.949 8.949 3.732 10.3979 10.3979 2.3291 1 2 1 -2 2 -1 -0.5 -0.5 0.5 -1 0.5 1 -0.5 -1.0347 1.0347 -0.5208 0.5208 0.5 -1 1 -0.5 0.5 0.81 -1.62 -1.6546 1.6546 -1.62 -0.8329 0.8329 -0.81 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 13 13 14 15 16 18 19 20 21 9 14 15 18 19 16 17 17 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 508 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A3180000000000000000000000000000000000000306080000000000000814000001F00100000000C0C81980830C082C000008802A45240008200002502000888018064C8082032C095B1842108609000C8C9C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,3,4-trifluoroanilino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,3,4-trifluoroanilino)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,3,4-trifluoroanilino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,3,4-trifluoroanilino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2,3,4-tris(fluoranyl)phenyl]amino]naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,3,4-trifluoroanilino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H8F3NO2/c17-10-5-6-11(15(19)14(10)18)20-12-7-13(21)8-3-1-2-4-9(8)16(12)22/h1-7,20H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RCPMMBMERYWRPF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.05071298 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H8F3NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=C(C(=C(C=C3)F)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=C(C(=C(C=C3)F)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.05071298 22 0 0 0 0 0 0 0 1 -1