27139 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 9 9 9 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 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 15 16 16 16 14 14 14 6 16 8 15 22 7 8 17 9 10 18 19 11 20 12 21 13 14 13 23 24 25 26 27 28 29 30 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 6 4 7 8 17 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 30 4.4641 5.4641 6.4641 2.866 2.866 3.732 4.5981 3.732 4.5981 5.4641 5.4641 6.3301 6.3301 5.4641 2.866 2 3.732 3.9441 4.3426 4.0611 5.4641 2.3291 6.8671 6.8671 2.246 2.866 3.486 1.69 1.4631 2.31 2.25 3.25 2.25 -0.25 -2.25 -0.75 -0.25 -1.75 0.75 -0.75 1.25 -0.25 0.75 2.25 -3.25 -0.75 -0.13 -2.3326 -1.6423 1.06 -1.37 -1.94 -0.56 1.06 -3.25 -3.87 -3.25 -0.2131 -1.06 -1.2869 3 8 8 8 8 8 8 6 7 7 9 10 11 12 8 9 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 208 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C0722180000000000000000000000000000000000000300000000000000000010000001F00100000000C14E19816320082C004008002204200000200002000000888800808880A262280B11985300024D00118A80790C0E00E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-<I>N</I>-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H14F3NO/c1-15-7-10(16-2)8-4-3-5-9(6-8)11(12,13)14/h3-6,10,15H,7H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CXLOIJUDIPVKOU-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 2021.10.14 233.10274856 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H14F3NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 233.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC(C1=CC(=CC=C1)C(F)(F)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC(C1=CC(=CC=C1)C(F)(F)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 233.10274856 16 1 0 1 0 0 0 0 1 -1