20189920 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 10 11 11 12 12 14 14 15 13 6 15 16 6 7 8 9 11 17 12 18 10 19 14 16 13 20 13 21 15 22 1 1 2 1 3 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 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 8.0622 2 6.3301 6.3301 4.5981 5.4641 3.732 4.5981 5.4641 6.3301 2.866 3.732 2.866 7.1962 7.1962 6.3301 3.732 5.135 4.9272 2.3291 3.732 7.7331 -1.25 -2.75 -1.25 2.75 -1.25 -0.75 -0.75 -2.25 0.25 0.75 -1.25 -2.75 -2.25 0.25 -0.75 1.75 -0.13 -2.56 0.56 -0.94 -3.37 0.56 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 7 8 9 11 12 10 14 13 13 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371807301000400000000000000000000000000000000003C400000000000000001C000001D02000000000C0A811E28308092081000B00724624400A2802021072008982030669808A0E2C19391842008608000C8C80F1080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-(4-fluorophenyl)-4-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-(4-fluorophenyl)pyridine-4-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-6-(4-fluorophenyl)pyridine-4-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-(4-fluorophenyl)isonicotinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H6ClFN2/c13-12-6-8(7-15)5-11(16-12)9-1-3-10(14)4-2-9/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BEOZDPFJDMEOJM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.0203541 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H6ClFN2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.64 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=NC(=CC(=C2)C#N)Cl)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=NC(=CC(=C2)C#N)Cl)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.0203541 16 0 0 0 0 0 0 0 1 -1