14427 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 41 42 43 44 45 46 47 48 49 50 51 52 53 9 9 9 8 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 18 19 13 14 16 7 8 9 10 11 26 27 12 28 29 13 32 33 14 30 31 15 34 35 15 36 37 40 41 38 39 42 43 17 44 45 18 46 47 48 49 20 21 22 50 23 51 24 25 24 52 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 2 3.366 2.366 4.5981 2.866 2.866 3.732 2 3.732 2 3.732 2 3.732 2 2.866 2.866 3.732 3.732 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2.866 4.3426 3.9441 1.788 1.3894 1.3894 1.788 3.9441 4.3426 3.9441 4.3426 1.3894 1.788 1.788 1.3894 4.3426 3.9441 2.4675 3.2646 2.654 2.2554 3.9441 4.3426 3.52 3.1215 3.1951 6.001 6.001 4.5981 5.067 5.433 3.701 1.567 -1.433 -3.433 -3.933 -3.933 -2.933 -2.933 -4.933 -4.933 -1.933 -1.933 -5.433 -0.433 0.067 1.067 2.567 3.067 3.067 4.067 4.067 4.567 4.567 -4.0407 -3.3504 -3.3504 -4.0407 -2.8253 -3.5156 -3.5156 -2.8253 -5.5156 -4.8254 -4.8254 -5.5156 -1.3504 -2.0407 -2.0407 -1.3504 -5.908 -5.908 0.1496 -0.5407 -0.5156 0.1746 1.6496 0.9593 2.757 2.757 4.377 5.187 8 8 8 8 8 8 19 19 20 21 22 23 20 21 22 23 24 24 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.12.21 396 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.12.21 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.12.21 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.12.21 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.12.21 00000371E07A21800000000000000000000000000000000000003C6080000000000000010000001F00000000000E04E198163006830004008002204200000208002020000888000E08880C262284B11A863820A6C01188A80790C0D00F00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2011.12.21 3-[3-[3-(trifluoromethyl)phenoxy]propyl]-3-azaspiro[5.5]undecane IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2011.12.21 3-[3-[3-(trifluoromethyl)phenoxy]propyl]-3-azaspiro[5.5]undecane IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2011.12.21 3-[3-[3-(trifluoromethyl)phenoxy]propyl]-3-azaspiro[5.5]undecane IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2011.12.21 3-[3-[3-(trifluoromethyl)phenoxy]propyl]-3-azaspiro[5.5]undecane IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2011.12.21 3-[3-[3-(trifluoromethyl)phenoxy]propyl]-3-azaspiro[5.5]undecane InChI Standard 1 1.0.4 InChI nist.gov 2011.12.21 InChI=1S/C20H28F3NO/c21-20(22,23)17-6-4-7-18(16-17)25-15-5-12-24-13-10-19(11-14-24)8-2-1-3-9-19/h4,6-7,16H,1-3,5,8-15H2 InChIKey Standard 1 1.0.4 InChI nist.gov 2011.12.21 DJBUNNYSMQHCMK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.12.21 6.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 355.212299 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 C20H28F3NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 355.43763 SMILES Canonical 1 1.7.6 OEChem openeye.com 2011.12.21 C1CCC2(CC1)CCN(CC2)CCCOC3=CC=CC(=C3)C(F)(F)F SMILES Isomeric 1 1.7.6 OEChem openeye.com 2011.12.21 C1CCC2(CC1)CCN(CC2)CCCOC3=CC=CC(=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.12.21 12.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 355.212299 25 0 0 0 0 0 0 0 1 1