66651892 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 8 8 9 9 10 11 11 12 12 13 13 14 15 10 7 6 13 16 6 8 9 7 10 11 17 12 18 14 15 19 15 20 14 16 21 22 1 1 2 1 3 1 2 1 1 2 1 1 2 1 1 2 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 4.5981 6.3301 4.5981 2 6.3301 5.4641 5.4641 6.3301 7.1962 4.5981 7.1962 8.0622 3.732 3.732 8.0622 2.866 5.7932 7.1962 7.1962 8.5991 3.1951 8.5991 2.25 1.25 -0.75 -1.25 -0.75 -0.25 0.75 -1.75 -0.25 1.25 -2.25 -0.75 -0.25 0.75 -1.75 -0.75 -2.06 0.37 -2.87 -0.44 1.06 -2.06 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 7 8 9 10 11 12 13 6 13 8 9 7 10 11 12 14 15 15 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 282 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 4-chloro-5-fluoro-6-phenyl-pyridine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-5-fluoro-6-phenyl-2-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-5-fluoro-6-phenylpyridine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-5-fluoro-6-phenylpyridine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloranyl-5-fluoranyl-6-phenyl-pyridine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-5-fluoro-6-phenyl-picolinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H6ClFN2/c13-10-6-9(7-15)16-12(11(10)14)8-4-2-1-3-5-8/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RWCREUXMIVVAAI-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=C(C=C1)C2=NC(=CC(=C2F)Cl)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC(=CC(=C2F)Cl)C#N 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