1377078 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 9 9 9 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 21 5 6 10 7 22 23 8 24 25 9 26 27 9 12 13 11 28 29 16 17 14 30 15 31 15 32 33 18 34 19 35 20 36 20 37 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 32 33 34 35 36 37 2 2.366 3.366 7.1962 7.1962 8.0622 8.0622 8.9282 8.9282 6.3301 5.4641 9.8222 9.8222 10.7282 10.7282 5.4641 4.5981 4.5981 3.732 3.732 2.866 6.9841 6.5856 7.6636 8.4607 8.4607 7.6636 5.9316 6.7287 9.815 9.815 11.2639 11.2639 6.001 4.5981 4.5981 3.1951 1.0843 -0.2817 1.4503 -0.9157 0.0843 -1.4157 0.5843 -0.9157 0.0843 -1.4157 -0.9157 -1.4503 0.619 -0.9365 0.1051 0.0843 -1.4157 0.5843 -0.9157 0.0843 0.5843 0.6669 -0.0233 -1.8906 -1.8906 1.0593 1.0593 -1.8906 -1.8906 -2.0703 1.2389 -1.2486 0.4172 0.3943 -2.0357 1.2043 -1.2257 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 11 12 13 14 16 17 18 19 9 12 13 16 17 14 15 15 18 19 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 333 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A01800000000000000000000000000000000000003C6080000000000000B14000001D00000000000C00C118143000830000008002204200008200002000000888000804880820228091118420086080008888071080800EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[4-(trifluoromethyl)benzyl]-3,4-dihydro-1H-isoquinoline InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C17H16F3N/c18-17(19,20)16-7-5-13(6-8-16)11-21-10-9-14-3-1-2-4-15(14)12-21/h1-8H,9-12H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZULRWSJUZFGHIL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 291.123484 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C17H16F3N Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 291.31085 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CN(CC2=CC=CC=C21)CC3=CC=C(C=C3)C(F)(F)F SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CN(CC2=CC=CC=C21)CC3=CC=C(C=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 3.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 291.123484 21 0 0 0 0 0 0 0 1 1