70691263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 7 7 6 6 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 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 15 9 16 11 16 18 6 7 14 8 19 9 20 10 18 10 21 12 17 13 22 15 23 17 16 24 1 1 2 1 3 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 3 2 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 6.3301 2.866 3.732 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 3.1951 6.001 4.5981 6.001 6.001 4.5981 -3.25 3.75 2.25 -3.75 -1.25 -1.75 -1.75 -2.75 -2.75 -3.25 1.75 2.25 3.25 -0.25 3.75 3.25 0.75 -3.25 -1.44 -1.44 -3.87 1.94 3.56 4.37 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 7 8 9 11 12 13 15 11 16 6 7 8 9 10 10 12 13 15 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 400 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 00000371807301800000000000000000000000000000000000003C400000000000000001C000001D00000000000C08811E08308092081000F01724624408A2802021022008982030649808A0E2C09191842008608000C8C80F1080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-fluoro-5-[2-(6-fluoro-2-pyridyl)ethynyl]benzonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-fluoro-5-[2-(6-fluoropyridin-2-yl)ethynyl]benzonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-fluoro-5-[2-(6-fluoropyridin-2-yl)ethynyl]benzonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-fluoranyl-5-[2-(6-fluoranylpyridin-2-yl)ethynyl]benzenecarbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-fluoro-5-[2-(6-fluoro-2-pyridyl)ethynyl]benzonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H6F2N2/c15-12-7-10(6-11(8-12)9-17)4-5-13-2-1-3-14(16)18-13/h1-3,6-8H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CQTXFPRATVIFMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.04990452 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H6F2N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC(=C1)F)C#CC2=CC(=CC(=C2)F)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC(=C1)F)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 36.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.04990452 18 0 0 0 0 0 0 0 1 -1