70135487 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 45 53 53 17 9 9 9 8 8 8 8 8 8 7 7 6 6 6 6 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 10 -1 13 1 1 2 3 4 5 6 7 7 8 8 9 10 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 20 21 22 22 23 24 25 25 26 29 29 30 30 30 31 32 33 34 31 32 21 27 27 27 15 16 28 44 28 13 13 29 45 20 35 19 25 21 22 23 24 27 19 20 28 36 26 23 24 37 38 39 26 40 41 31 32 33 34 35 33 34 42 43 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8.0622 11.5263 6.0622 4.3301 5.3301 3.3301 4.3301 3.4641 1.732 0 0.866 9.7942 0.866 9.7942 3.4641 4.3301 4.3301 2.5981 3.4641 1.732 5.1962 3.4641 5.1962 3.4641 2.5981 1.732 4.3301 2.5981 9.7942 9.7942 8.9282 10.6603 8.9282 10.6603 9.7942 4.001 2.9272 5.7331 2.9272 2.5981 1.1951 8.3913 11.1972 3.4641 10.3312 5.905 5.905 4 0 1 1 5 8.5 8.5 6.5 8 6.905 7 1.905 5.5 4 2 7 6.5 6.5 3.5 3.5 2.5 2.5 5 5.5 1 8 5.905 3.905 5.405 5.405 4.405 4.405 2.905 6.81 3.81 2.19 2.19 4.38 5.19 4.095 4.095 9.12 7.215 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 17 17 18 18 20 21 22 25 29 29 30 30 31 32 19 25 21 22 23 24 19 20 26 23 24 26 31 32 33 34 33 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371C07B39800403000000000000000000000000000000003060C0000000000000015000001F02240800000C0E83983030CE80104600990624D24B00A20800242740288801066FCA0CA63B87B79B8279A0E6C01108F9CFFAC8308E20400120000208004080024000041000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid;4-hydroxy-3,5-diiodo-benzonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid;4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H7ClF3NO5.C7H3I2NO/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;8-5-1-4(3-10)2-6(9)7(5)11/h1-6H,(H,20,21);1-2,11H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GRFNOKUKNLAUMF-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 731.82689 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H10ClF3I2N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 732.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O.C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O.C1=C(C=C(C(=C1I)O)I)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 731.82689 35 0 0 0 0 0 0 0 2 -1