10331389 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 5 12 22 6 7 17 8 18 19 9 20 21 9 10 11 13 23 14 24 15 25 26 14 16 27 28 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 5 4 6 7 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 3.366 2 2.366 7.9939 6.9939 6.4103 6.4103 5.4641 5.4641 4.5981 4.5981 8.4939 3.732 3.732 9.4939 2.866 7.2756 6.9477 6.1593 6.1593 6.9477 8.3039 4.5981 4.5981 7.9113 8.6016 3.1951 9.4939 10.1139 9.4939 1.433 1.067 -0.299 -0.433 -0.433 0.3717 -1.2377 0.067 -0.933 0.567 -1.433 -1.299 0.067 -0.933 -1.299 0.567 -0.9853 0.6809 0.9386 -1.8046 -1.547 0.1039 1.187 -2.053 -1.5111 -1.9096 -1.243 -1.919 -1.299 -0.679 3 8 8 8 8 8 8 5 8 8 9 10 11 13 4 9 10 11 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 239 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0720180000000000000000000000000000180000000300000000000000060010000001D00100000000C28C11814320082C000008002204200000200002000000888800800880820228091118420002090008888071080C00EC0000200001000008000040000200000200008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-5-(trifluoromethyl)indan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-ethyl-5-(trifluoromethyl)-2,3-dihydro-1<I>H</I>-inden-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl-[5-(trifluoromethyl)indan-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H14F3N/c1-2-16-11-6-8-3-4-10(12(13,14)15)5-9(8)7-11/h3-5,11,16H,2,6-7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PHTXVQQRWJXYPP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.10783394 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H14F3N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC1CC2=C(C1)C=C(C=C2)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC1CC2=C(C1)C=C(C=C2)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 2021.10.14 229.10783394 16 1 0 1 0 0 0 0 1 -1