70689178 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 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 9 11 16 18 19 6 7 15 8 20 9 21 10 18 10 22 12 17 13 23 14 24 16 25 17 19 1 2 1 3 3 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 3 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 6.3301 3.732 2 2 4.5981 3.732 5.4641 3.732 5.4641 4.5981 4.5981 5.4641 5.4641 4.5981 4.5981 3.732 4.5981 2.866 2.866 3.1951 6.001 4.5981 6.001 6.001 4.5981 -3.5 2 -4 4 -1.5 -2 -2 -3 -3 -3.5 1.5 2 3 3.5 -0.5 3 0.5 -3.5 3.5 -1.69 -1.69 -4.12 1.69 3.31 4.12 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 7 8 9 11 12 13 14 11 16 6 7 8 9 10 10 12 13 14 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 483 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371807301000000000000000000000000000000000000003C400000000000000001C000001D00000000000C08811E08308092081000F01724624408A2802021022008982030649808A0E2C09191842008608000C8C80F1080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-(3-cyano-5-fluoro-phenyl)ethynyl]pyridine-2-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-(3-cyano-5-fluorophenyl)ethynyl]-2-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-(3-cyano-5-fluorophenyl)ethynyl]pyridine-2-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-(3-cyano-5-fluorophenyl)ethynyl]pyridine-2-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-(3-cyano-5-fluoranyl-phenyl)ethynyl]pyridine-2-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-(3-cyano-5-fluoro-phenyl)ethynyl]picolinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H6FN3/c16-13-7-11(6-12(8-13)9-17)4-5-14-2-1-3-15(10-18)19-14/h1-3,6-8H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DUKGFMFYZDDUHV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.05457537 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H6FN3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC(=C1)C#N)C#CC2=CC(=CC(=C2)F)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC(=C1)C#N)C#CC2=CC(=CC(=C2)F)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.05457537 19 0 0 0 0 0 0 0 1 -1