70652253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 7 13 10 21 10 6 7 10 14 8 9 15 16 11 17 12 18 13 19 13 20 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 5 6 7 10 14 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 2 2.866 3.732 4.5981 2.866 2.866 2 2 3.732 3.732 2 3.732 2.866 2.866 1.3894 1.788 1.4631 4.269 1.4631 4.269 4.269 2.595 -2.905 2.595 1.095 1.095 0.095 1.595 -0.405 -0.405 1.595 -1.405 -1.405 -1.905 1.715 1.7027 1.0124 -0.095 -0.095 -1.715 -1.715 2.905 3 8 8 8 8 8 8 5 6 6 8 9 11 12 7 8 9 11 12 13 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 179 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703100001000000000000000000000000000000000300000000000000000010000001B00400800014D00809808300880000200880220D208000200002000000888010000A808203280151080600024C00108881788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-bromo-2-(4-fluorophenyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-bromo-2-(4-fluorophenyl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-bromo-2-(4-fluorophenyl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-bromo-2-(4-fluorophenyl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-bromanyl-2-(4-fluorophenyl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-bromo-2-(4-fluorophenyl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H8BrFO2/c10-5-8(9(12)13)6-1-3-7(11)4-2-6/h1-4,8H,5H2,(H,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SHXJGJVKHCZMMP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.96917 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H8BrFO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.06 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C(CBr)C(=O)O)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C(CBr)C(=O)O)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.96917 13 1 0 1 0 0 0 0 1 -1