56642854 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 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 15 16 16 16 18 18 18 17 17 17 6 9 14 12 21 14 15 9 10 14 11 13 16 12 19 17 15 20 18 22 23 24 25 26 27 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 8 10 14 9 4 11 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 5.4076 5.6288 4.0108 2.923 5.4641 3.232 4.5981 3.732 3.732 2.866 4.5411 4.232 2.866 4.5981 3.732 2 4.8198 3.732 5.1307 2.3291 2.8676 2.31 1.4631 1.69 3.112 3.732 4.352 3.5784 2.1816 3.3572 1.0094 -0.5784 1.9604 -2.0784 -0.5784 0.4216 -1.0784 1.0094 1.9604 -2.0784 -1.0784 -2.5784 -0.5784 2.7694 -3.5784 0.8178 -2.3884 2.462 -0.0415 -0.2684 -1.1154 -3.5784 -4.1984 -3.5784 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 539 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0733180000000000000000000000000000100000000200000000000000000000000001F00140000000C0C818010020002500000A803257254008000002022002008011000580804100081000010000000000881020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (3E)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-isoxazol-5-ylidene]pyridin-2-one IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (3E)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-isoxazol-5-ylidene]-2-pyridinone IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (3E)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-1,2-oxazol-5-ylidene]pyridin-2-one IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (3E)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-1,2-oxazol-5-ylidene]pyridin-2-one IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (3E)-4,6-dimethyl-3-[3-(trifluoromethyl)-3-isoxazolin-5-ylidene]-2-pyridone InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C11H9F3N2O2/c1-5-3-6(2)15-10(17)9(5)7-4-8(16-18-7)11(12,13)14/h3-4,16H,1-2H3/b9-7+ InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 SBCMLHXJKQZPFC-VQHVLOKHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 258.061612 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C11H9F3N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 258.19657 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=CC(=NC(=O)C1=C2C=C(NO2)C(F)(F)F)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC\1=CC(=NC(=O)/C1=C/2\C=C(NO2)C(F)(F)F)C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 50.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 258.061612 18 0 0 0 1 1 0 0 1 22