10399795 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 30 31 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 13 14 14 16 16 16 17 17 17 15 15 15 9 16 12 17 14 24 25 8 9 11 14 18 19 13 12 13 15 12 20 21 22 23 26 27 28 29 30 31 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 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 27 28 29 30 31 3.5981 4.5981 5.5981 6.3301 2.866 3.732 4.5981 4.5981 5.4641 4.5981 3.732 3.732 5.4641 3.732 4.5981 7.1962 2 4.8101 5.2087 3.1951 6.001 3.52 3.1215 3.1951 4.269 7.5062 7.7331 6.8862 1.69 1.4631 2.31 2.405 3.405 2.405 -0.595 1.405 -3.095 -0.595 -1.595 -0.095 1.405 -0.095 0.905 0.905 -2.095 2.405 -0.095 0.905 -2.1776 -1.4873 -0.405 1.215 -1.5124 -2.2027 -3.405 -3.405 -0.6319 0.215 0.4419 1.4419 0.595 0.3681 8 8 8 8 8 8 7 7 9 10 10 11 9 11 13 12 13 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 235 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723180000000000000000000000000000000000000300000000000000000010000001F00100000000C04C198163206804004008002204200000208002020000088800608880C262284B11B80302024D01108A807F0D0F00E41000100000800008200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LYXGNMLWYONZID-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.09766318 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H14F3NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1CCN)OC)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1CCN)OC)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.09766318 17 0 0 0 0 0 0 0 1 -1