21265618 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 35 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 7 9 10 10 12 12 13 13 14 14 14 16 16 16 15 9 11 14 8 11 8 9 10 8 11 17 18 12 13 19 15 22 15 23 16 20 21 24 25 26 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 3.732 2 5.4641 2.866 3.732 3.732 4.5981 3.732 2.866 4.5981 4.5981 2.866 4.5981 5.4641 3.732 6.3301 4.8101 5.2087 5.135 5.252 4.8535 2.3291 5.135 6.6401 6.8671 6.0201 -3.75 -0.75 2.25 0.75 2.25 -0.75 0.75 0.25 -1.25 -1.25 1.75 -2.25 -2.25 3.25 -2.75 3.75 0.1674 0.8577 -0.94 3.8326 3.1423 -2.56 -2.56 3.2131 4.06 4.2869 8 8 8 8 8 8 6 6 9 10 12 13 9 10 12 13 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703100001000000000000000000000000000000000300000000000000000010000001B0040000001AC04A0980A3208800004008802A0D208000200002400040888010000E808203688151082210024A000088B9788C8A08E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-(4-bromo-2-fluoro-phenyl)-3-oxo-propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-bromo-2-fluorophenyl)-3-oxopropanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-(4-bromanyl-2-fluoranyl-phenyl)-3-oxidanylidene-propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-bromo-2-fluoro-phenyl)-3-keto-propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H10BrFO3/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GVLMOVPIFSXARB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.97973 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H10BrFO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CC(=O)C1=C(C=C(C=C1)Br)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CC(=O)C1=C(C=C(C=C1)Br)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.97973 16 0 0 0 0 0 0 0 1 -1