3386 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 32 33 34 35 36 37 38 39 40 9 9 9 8 7 6 6 6 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 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 19 20 21 22 22 22 6 12 9 19 30 7 8 23 9 24 25 10 11 26 27 13 28 14 29 15 16 18 31 18 32 20 33 21 34 20 21 22 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 6 4 7 8 23 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 31 32 33 34 35 36 37 38 39 40 7.3301 6.3301 5.3301 6.3301 2.866 5.4641 4.5981 5.4641 3.732 6.3301 4.5981 6.3301 6.3301 4.5981 5.4641 7.1962 6.3301 5.4641 2 5.4641 7.1962 6.3301 5.4641 4.9966 4.1996 3.3335 4.1306 6.8671 4.0611 2.866 6.8671 4.0611 4.9272 7.7331 5.4641 1.69 1.4631 2.31 4.9272 7.7331 3.25 4.25 3.25 -0.75 -0.75 -1.25 -0.75 -2.25 -1.25 -2.75 -2.75 0.25 -3.75 -3.75 0.75 0.75 2.25 -4.25 -1.25 1.75 1.75 3.25 -0.63 -0.2751 -0.2751 -1.725 -1.725 -2.44 -2.44 -0.13 -4.06 -4.06 0.44 0.44 -4.87 -0.7131 -1.56 -1.7869 2.06 2.06 3 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 10 11 12 12 13 14 15 16 17 17 7 10 11 13 14 15 16 18 18 20 21 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 308 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A2180000000000000000000000000000000000000306000000000000000014000001F00100000000C14E19816320682C004008002204200000208002020000888800E08880C262284B11A863820A6D01108A80790C0A00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RTHCYVBBDHJXIQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.13404868 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18F3NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F 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 2021.10.14 309.13404868 22 1 0 1 0 0 0 0 1 -1