16760239 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 7 1 19 -1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 15 16 17 18 18 18 14 14 14 15 28 17 8 15 24 16 19 10 11 12 13 14 12 20 13 21 22 23 16 17 18 25 26 27 1 1 1 1 1 2 1 1 1 1 3 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 15 4 6 16 17 7 2 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 3 3 3 2.134 3.866 2.134 3.866 3 3.866 3.866 4.732 4.732 2.134 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 -0 -2 -0.5 -0.5 -1.5 -1.5 -3 1.5 2.5 3 4 3.5 -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 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 426 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 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 00000371C0733180000000000000000000000000000000000000300000000000000000010000001F00100800000C0C81981032C082C002009802A45240008200002122000888008064C9082022C0919184200860900048C8471080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4-hydroxy-3-isocyano-4-[4-(trifluoromethyl)anilino]but-3-en-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4-hydroxy-3-isocyano-4-[4-(trifluoromethyl)anilino]-3-buten-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-4-hydroxy-3-isocyano-4-[4-(trifluoromethyl)anilino]but-3-en-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4-hydroxy-3-isocyano-4-[4-(trifluoromethyl)anilino]but-3-en-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-isocyano-4-oxidanyl-4-[[4-(trifluoromethyl)phenyl]amino]but-3-en-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4-hydroxy-3-isocyano-4-[4-(trifluoromethyl)anilino]but-3-en-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H9F3N2O2/c1-7(18)10(16-2)11(19)17-9-5-3-8(4-6-9)12(13,14)15/h3-6,17,19H,1H3/b11-10+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BAINAPWBQPFONH-ZHACJKMWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.06161202 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H9F3N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C(=C(NC1=CC=C(C=C1)C(F)(F)F)O)[N+]#[C-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)/C(=C(/NC1=CC=C(C=C1)C(F)(F)F)\O)/[N+]#[C-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 53.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.06161202 19 0 0 0 1 1 0 0 1 -1