70929081 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 3 4 5 7 6 8 12 16 17 10 11 9 18 9 19 20 13 21 14 22 23 24 25 15 26 15 27 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 2 6.3301 7.1962 5.4641 8.0622 4.5981 7.1962 5.4641 6.3301 4.5981 3.732 8.9282 3.732 2.866 2.866 7.6636 8.4607 7.7331 4.9272 6.3301 5.135 3.732 9.2382 9.4651 8.6182 3.732 2.3291 -1.75 -0.25 0.25 0.25 -0.25 -0.25 1.25 1.25 1.75 -1.25 0.25 0.25 -1.75 -0.25 -1.25 -0.7249 -0.7249 1.56 1.56 2.37 -1.56 0.87 -0.2869 0.56 0.7869 -2.37 0.06 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 4 6 6 7 8 10 11 13 14 3 4 7 8 10 11 9 9 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 187 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371C07201000000000000000000000000000000000000003C400000000000000001C000001D00000000000C08811E08328092081000A003246244008280202102200898203064980820E2C09191842008608000C8C8071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-6-(4-fluorophenyl)pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-6-(4-fluorophenyl)pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-6-(4-fluorophenyl)pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-6-(4-fluorophenyl)pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-6-(4-fluorophenyl)pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-6-(4-fluorophenyl)pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12FN/c1-2-12-4-3-5-13(15-12)10-6-8-11(14)9-7-10/h3-9H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GCUVTRHPCHSCHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 201.095377549 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12FN Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 201.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=NC(=CC=C1)C2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=NC(=CC=C1)C2=CC=C(C=C2)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 201.095377549 15 0 0 0 0 0 0 0 1 -1