56642990 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 9 9 9 8 8 8 7 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 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 24 24 24 12 14 23 24 11 33 34 11 12 13 10 12 15 14 16 14 17 18 19 25 20 26 21 27 22 28 20 29 30 23 31 23 32 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 2 3 4 7.3301 7.3301 3 5.5981 6.4641 8.1962 8.1962 6.4641 7.3301 5.5981 7.3301 9.0901 9.0901 5.5981 4.732 9.9962 9.9962 4.732 3.866 3.866 3 9.0829 9.0829 6.135 4.732 10.5319 10.5319 4.732 3.3291 5.5981 5.0611 -2.25 -3.25 -2.25 -0.75 3.25 -1.25 2.25 0.75 0.75 1.75 1.75 0.25 0.25 2.25 0.2153 2.2847 -0.75 0.75 0.7292 1.7708 -1.25 0.25 -0.75 -2.25 -0.4046 2.9046 -1.06 1.37 0.4171 2.0829 -1.87 0.56 2.87 1.94 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 13 13 15 16 17 18 19 21 22 10 15 16 17 18 19 20 21 22 20 23 23 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 562 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A3180000000000000000000000000000000000000306080000000000000814000001F00100000000C0C8198103006804004008802A45240000208002420000888018608C80C263284B51B80312024C01108A9C799C9E08EA0000000001000004000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-[4-(trifluoromethoxy)phenyl]naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-[4-(trifluoromethoxy)phenyl]naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-[4-(trifluoromethoxy)phenyl]naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-[4-(trifluoromethoxy)phenyl]naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-3-[4-(trifluoromethyloxy)phenyl]naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-[4-(trifluoromethoxy)phenyl]-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H10F3NO3/c18-17(19,20)24-10-7-5-9(6-8-10)13-14(21)16(23)12-4-2-1-3-11(12)15(13)22/h1-8H,21H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KVNYWMBORWPXAI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.06127767 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H10F3NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)C(=C(C2=O)N)C3=CC=C(C=C3)OC(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=O)C(=C(C2=O)N)C3=CC=C(C=C3)OC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 69.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.06127767 24 0 0 0 0 0 0 0 1 -1