57393940 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 17 9 8 8 8 6 6 6 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 4 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 17 17 18 18 19 14 6 10 11 29 11 7 11 20 8 9 12 21 13 22 14 15 16 23 16 24 17 18 25 26 19 27 19 28 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 6 3 7 11 20 3 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 3.732 2 3.732 6.3301 5.4641 4.5981 4.5981 5.4641 3.732 3.732 5.4641 5.4641 3.732 2.866 4.5981 4.5981 2.866 4.5981 3.732 4.5981 6.001 3.1951 6.001 3.1951 5.135 4.5981 2.3291 5.135 6.8671 -3.75 -0.75 0.25 0.75 -0.75 0.75 1.75 2.25 2.25 -0.75 0.25 3.25 3.25 -1.25 -1.25 3.75 -2.25 -2.25 -2.75 0.13 1.94 1.94 3.56 3.56 -0.94 4.37 -2.56 -2.56 0.44 3 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 8 9 10 10 12 13 14 15 17 18 11 8 9 12 13 14 15 16 16 17 18 19 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 307 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703100040000000000000000000000000000000000306000000000000000014000001B02000800000C16A0982A300E80000600880220D20802020800202500088801460A880D263285371E827820A4C0110BA80788C8A08E00200000000000000040000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-2-fluoro-phenoxy)-2-phenyl-acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-2-fluorophenoxy)-2-phenylacetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-2-fluorophenoxy)-2-phenylacetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-2-fluorophenoxy)-2-phenylacetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloranyl-2-fluoranyl-phenoxy)-2-phenyl-ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-2-fluoro-phenoxy)-2-phenyl-acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H10ClFO3/c15-10-6-7-12(11(16)8-10)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IVGSVJWAEACCDB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.0302500 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H10ClFO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.68 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(C(=O)O)OC2=C(C=C(C=C2)Cl)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(C(=O)O)OC2=C(C=C(C=C2)Cl)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.0302500 19 1 0 1 0 0 0 0 1 -1