67475004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 9 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 15 15 15 14 12 5 7 5 8 9 6 11 16 10 15 12 17 13 18 11 19 20 14 14 21 22 23 24 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 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 3.732 2 2.866 3.732 3.732 4.5981 2.866 2.866 4.5981 3.732 4.5981 2.866 4.5981 3.732 2 5.135 2.3291 5.135 3.732 5.135 5.135 2.31 1.4631 1.69 -3 -2 1.5 -0 1 1.5 2.5 -0.5 -0.5 3 2.5 -1.5 -1.5 -2 3 1.19 -0.19 -0.19 3.62 2.81 -1.81 3.5369 3.31 2.4631 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 6 7 8 9 10 12 13 5 7 8 9 6 11 10 12 13 11 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 212 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07201000400000000000000000000000000000000003C400000000000000001C000001D02000000000C0A811E28328092081000A003246244008280202107200898203066980820E2C19391842008608000C8C8071080C00E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-fluoro-phenyl)-6-methyl-pyridine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-fluorophenyl)-6-methylpyridine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-fluorophenyl)-6-methylpyridine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-fluorophenyl)-6-methylpyridine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloranyl-3-fluoranyl-phenyl)-6-methyl-pyridine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-fluoro-phenyl)-6-methyl-pyridine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H9ClFN/c1-8-3-2-4-12(15-8)9-5-6-10(13)11(14)7-9/h2-7H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DBDNTZPHMOCNTO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.0407551 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H9ClFN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.66 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC(=CC=C1)C2=CC(=C(C=C2)Cl)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC(=CC=C1)C2=CC(=C(C=C2)Cl)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 12.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.0407551 15 0 0 0 0 0 0 0 1 -1