54191797 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 29 30 31 9 7 7 6 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 1 1 2 2 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 16 16 17 17 18 14 5 14 15 5 7 15 19 6 8 9 10 11 12 20 21 13 22 16 23 17 24 25 26 27 14 28 18 29 18 30 31 1 1 2 3 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 4 5 7 15 19 3 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 29 30 31 6.3301 5.4641 2.866 4.5981 4.5981 3.732 5.4641 2.866 3.732 6.3301 5.4641 2 4.5981 5.4641 3.732 7.1962 6.3301 7.1962 4.5981 2.4675 3.2646 3.1951 6.3301 4.9272 2.31 1.4631 1.69 4.5981 7.7331 6.3301 7.7331 2.5 1 -1.5 -0.5 0.5 1 -1 0.5 2 -0.5 -2 1 2.5 2 -1 -1 -2.5 -2 -1.12 0.0251 0.0251 2.31 0.12 -2.31 1.5369 1.31 0.4631 3.12 -0.69 -3.12 -2.31 8 8 3 8 8 8 8 8 8 8 8 8 8 2 2 4 5 6 7 7 9 10 11 13 16 17 5 14 15 6 9 10 11 13 16 17 14 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 303 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07301000000000000000000000000000000000000003C400000000000000001C000001D00000000000D08811E08328092081000B0072462440082802021022008982030649808A0E2C09191842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethyl-6-fluoro-2-pyridyl)-2-phenyl-acetonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethyl-6-fluoro-2-pyridinyl)-2-phenylacetonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethyl-6-fluoropyridin-2-yl)-2-phenylacetonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethyl-6-fluoropyridin-2-yl)-2-phenylacetonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethyl-6-fluoranyl-pyridin-2-yl)-2-phenyl-ethanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethyl-6-fluoro-2-pyridyl)-2-phenyl-acetonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13FN2/c1-2-11-8-9-14(16)18-15(11)13(10-17)12-6-4-3-5-7-12/h3-9,13H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PJABNLXAMLWHOU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.10627659 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13FN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(N=C(C=C1)F)C(C#N)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(N=C(C=C1)F)C(C#N)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 36.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.10627659 18 1 0 1 0 0 0 0 1 -1