21686999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 10 6 15 16 6 8 9 7 12 16 10 17 11 18 13 13 19 14 20 21 15 22 1 1 1 2 3 1 2 1 2 1 1 1 1 2 1 2 1 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 6.3301 2.866 5.4641 2 4.5981 4.5981 3.732 3.732 5.4641 3.732 5.4641 3.732 4.5981 4.5981 5.4641 2.866 3.1951 6.001 6.001 3.1951 4.5981 4.5981 2.5 -2.5 1 -0 -0.5 0.5 1 -1 -1 -2 -2 2 -2.5 2.5 2 0.5 -0.69 -0.69 -2.31 2.31 -3.12 3.12 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 7 8 9 10 11 12 14 6 15 8 9 7 12 10 11 13 13 14 15 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 288 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371807301000400000000000000000000000000000000003C400000000000000001C000001D02000000000C0A811E28308092081000B00724624400A2802021072008982030669808A0E2C19391842008608000C8C80F1080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloro-2-(3-fluorophenyl)pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloro-2-(3-fluorophenyl)-3-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloro-2-(3-fluorophenyl)pyridine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloro-2-(3-fluorophenyl)pyridine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloranyl-2-(3-fluorophenyl)pyridine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-chloro-2-(3-fluorophenyl)nicotinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H6ClFN2/c13-11-5-4-9(7-15)12(16-11)8-2-1-3-10(14)6-8/h1-6H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LCNJTWANNRXMTL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.0203541 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H6ClFN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.64 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)F)C2=C(C=CC(=N2)Cl)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)F)C2=C(C=CC(=N2)Cl)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 36.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.0203541 16 0 0 0 0 0 0 0 1 -1