71005792 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 9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 12 12 12 5 7 6 9 12 18 19 8 10 13 14 11 20 11 21 22 15 23 16 24 17 25 17 26 27 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 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 8.9282 8.5622 7.5622 5.4641 6.3301 7.1962 4.5981 3.732 6.3301 4.5981 5.4641 8.0622 3.732 2.866 2.866 2 2 6.7976 7.5947 6.8671 4.0611 5.4641 4.269 2.866 2.866 1.4631 1.4631 0.75 -0.616 1.116 -0.25 0.25 -0.25 0.25 -0.25 1.25 1.25 1.75 0.25 -1.25 0.25 -1.75 -0.25 -1.25 -0.7249 -0.7249 1.56 1.56 2.37 -1.56 0.87 -2.37 0.06 -1.56 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 7 8 8 9 10 13 14 15 16 5 7 9 10 13 14 11 11 15 16 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 233 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07201800000000000000000000000000000000000003C400000000000000001C000001D00000000000C08811E10308092081000A003246244008280202102200898203064980820E2C09191842008608000C8C8071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-6-(2,2,2-trifluoroethyl)pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-6-(2,2,2-trifluoroethyl)pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-6-(2,2,2-trifluoroethyl)pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-6-(2,2,2-trifluoroethyl)pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-6-[2,2,2-tris(fluoranyl)ethyl]pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-6-(2,2,2-trifluoroethyl)pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H10F3N/c14-13(15,16)9-11-7-4-8-12(17-11)10-5-2-1-3-6-10/h1-8H,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NUCORHRHGKAEAS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.07653381 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H10F3N Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC=CC(=N2)CC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC=CC(=N2)CC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.07653381 17 0 0 0 0 0 0 0 1 -1