69578033 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 26 27 28 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 4 9 17 6 7 7 8 10 11 12 18 9 17 13 19 20 21 14 22 15 23 24 25 26 16 27 16 28 1 2 1 3 1 1 2 1 1 2 1 1 2 1 1 1 1 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 26 27 28 2 6.3301 8.9282 5.4641 6.3301 4.5981 5.4641 7.1962 7.1962 6.3301 3.732 4.5981 8.0622 2.866 3.732 2.866 8.0622 4.9272 6.9501 6.3301 5.7101 3.732 5.135 7.7522 8.5991 8.3722 2.3291 3.732 -2.25 -0.75 1.75 -0.25 1.25 -0.75 0.75 0.75 -0.25 2.25 -0.25 -1.75 -0.75 -0.75 -2.25 -1.75 1.25 1.06 2.25 2.87 2.25 0.37 -2.06 -1.2869 -1.06 -0.2131 -0.44 -2.87 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 5 5 6 6 8 11 12 14 15 4 9 7 7 8 11 12 9 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 301 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 00000371C07301000000000000000000000000000000000000003C400000000000000001C000001D00000000000C08811E08328092081000B00724624400A2802021022008982030649808A0E2C09191842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-fluorophenyl)-2,4-dimethyl-pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-fluorophenyl)-2,4-dimethyl-3-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-fluorophenyl)-2,4-dimethylpyridine-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-fluorophenyl)-2,4-dimethylpyridine-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-fluorophenyl)-2,4-dimethyl-pyridine-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-fluorophenyl)-2,4-dimethyl-nicotinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H11FN2/c1-9-7-14(17-10(2)13(9)8-16)11-3-5-12(15)6-4-11/h3-7H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ICUKVHJJYJKHOS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.09062652 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H11FN2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC(=C1C#N)C)C2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC(=C1C#N)C)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 2021.10.14 226.09062652 17 0 0 0 0 0 0 0 1 -1