3337 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 9 9 9 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 5 9 20 6 8 17 7 18 19 10 11 21 22 23 15 24 25 12 26 13 27 14 16 14 28 29 30 31 32 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 4 6 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 31 32 4.4641 5.4641 6.4641 2.866 3.732 3.732 4.5981 4.5981 2.866 4.5981 5.4641 5.4641 6.3301 6.3301 2 5.4641 3.732 3.52 3.1215 2.3291 4.2881 5.135 4.9081 3.0781 3.4766 4.0611 5.4641 6.8671 6.8671 1.69 1.4631 2.31 2.5 3.5 2.5 -2 -1.5 -0.5 -0 -2 -3 1 -0.5 1.5 -0 1 -3.5 2.5 -2.12 0.0826 -0.6077 -1.69 -2.5369 -2.31 -1.4631 -3.5826 -2.8923 1.31 -1.12 -0.31 1.31 -2.9631 -3.81 -4.0369 3 8 8 8 8 8 8 5 7 7 10 11 12 13 8 10 11 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 203 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E0720180000000000000000000000000000000000000300000000000000000010000001D00100000000C28C11814320082C000008002204200000200002000000888800800880820228091118420002090008888071080C00E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-1-[3-(trifluoromethyl)phenyl]-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl-[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DBGIVFWFUFKIQN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 231.12348400 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H16F3N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 231.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC(C)CC1=CC(=CC=C1)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC(C)CC1=CC(=CC=C1)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 231.12348400 16 1 0 1 0 0 0 0 1 -1