20110121 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 17 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 12 14 14 15 15 13 16 5 13 17 6 8 10 11 8 9 12 18 13 17 14 19 15 20 21 22 23 16 24 16 25 1 1 2 1 3 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 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 25 8.0622 2 6.3301 8.9282 5.4641 4.5981 6.3301 5.4641 7.1962 3.732 4.5981 6.3301 7.1962 2.866 3.732 2.866 8.0622 4.9272 3.732 5.135 6.9501 6.3301 5.7101 2.3291 3.732 -0.75 -2.25 -0.75 1.75 -0.25 -0.75 1.25 0.75 0.75 -0.25 -1.75 2.25 -0.25 -0.75 -2.25 -1.75 1.25 1.06 0.37 -2.06 2.25 2.87 2.25 -0.44 -2.87 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 6 6 7 7 9 10 11 14 15 5 13 8 10 11 8 9 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 306 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 00000371C07301000400000000000000000000000000000000003C400000000000000001C000001D02000000000C0A811E28328092081000B00724624400A2802021062008982030669808A0E2C19391842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-(4-fluorophenyl)-4-methyl-pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-(4-fluorophenyl)-4-methyl-3-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-(4-fluorophenyl)-4-methylpyridine-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-(4-fluorophenyl)-4-methylpyridine-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-6-(4-fluorophenyl)-4-methyl-pyridine-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-(4-fluorophenyl)-4-methyl-nicotinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H8ClFN2/c1-8-6-12(17-13(14)11(8)7-16)9-2-4-10(15)5-3-9/h2-6H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VJICUXZBAOMUCC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.0360041 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H8ClFN2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.67 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC(=C1C#N)Cl)C2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC(=C1C#N)Cl)C2=CC=C(C=C2)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 2021.10.14 246.0360041 17 0 0 0 0 0 0 0 1 -1