5479847 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 9 9 9 8 8 7 7 6 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 6 7 8 8 9 9 9 10 10 11 11 12 13 15 16 16 17 18 18 18 14 14 14 15 28 17 8 15 24 19 10 11 12 13 14 12 20 13 21 22 23 16 17 19 18 25 26 27 1 1 1 1 1 2 1 1 1 3 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 15 4 6 16 17 19 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 3 2 4 4.732 5.5981 3 2.134 3 3 2.134 3.866 2.134 3.866 3 3.866 3.866 4.732 4.732 3 1.597 4.403 1.597 4.403 2.4631 5.352 4.732 4.112 5.269 -4 -3 -3 1 2.5 1 3.5 0 -2 -0.5 -0.5 -1.5 -1.5 -3 1.5 2.5 3 4 3 -0.19 -0.19 -1.81 -1.81 1.31 4 4.62 4 1.31 8 8 8 8 8 8 8 8 9 9 10 11 10 11 12 13 12 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 426 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0733180000000000000000000000000000000000000300000000000000000010000001F00100800000C0C81981032C082C002009806A4524000A200002122000888010064C908A022C0919184200860900048C84F1080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2Z)-2-[hydroxy-[4-(trifluoromethyl)anilino]methylene]-3-oxo-butanenitrile IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2Z)-2-[hydroxy-[4-(trifluoromethyl)anilino]methylidene]-3-oxobutanenitrile IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2Z)-2-[hydroxy-[4-(trifluoromethyl)anilino]methylidene]-3-oxobutanenitrile IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2Z)-3-oxidanylidene-2-[oxidanyl-[[4-(trifluoromethyl)phenyl]amino]methylidene]butanenitrile IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-2-acetyl-3-hydroxy-3-[4-(trifluoromethyl)anilino]acrylonitrile InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,17,19H,1H3/b11-10- InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SVEAYFSEBQSZJU-KHPPLWFESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 270.061612 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H9F3N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 270.20727 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)C(=C(NC1=CC=C(C=C1)C(F)(F)F)O)C#N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)/C(=C(/NC1=CC=C(C=C1)C(F)(F)F)\O)/C#N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 73.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 270.061612 19 0 0 0 1 1 0 0 1 8