56851824 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 9 7 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 2 2 3 4 5 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 16 16 17 13 7 16 15 18 6 7 15 19 8 9 10 11 20 12 21 14 22 13 23 13 24 17 25 17 18 26 1 1 2 3 3 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 5 6 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 2 7.1962 5.4641 9.7942 5.4641 4.5981 6.3301 4.5981 3.732 6.3301 3.732 2.866 2.866 7.1962 5.4641 8.0622 8.0622 8.9282 6.001 5.135 3.732 5.7932 3.732 2.3291 7.1962 8.5991 2 -0 -2 -0.5 -0 0.5 0.5 1.5 -0 1.5 2 0.5 1.5 2 -1 0.5 1.5 0 -0.31 1.81 -0.62 1.81 2.62 0.19 2.62 1.81 8 8 3 8 8 8 8 8 8 8 8 8 8 2 2 5 6 6 7 8 9 10 11 12 14 16 7 16 15 8 9 10 11 12 14 13 13 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 369 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07301000000000000000000000000000000000000003C400000000000000001C000001D00000000000D08811E08308092081000B00724624400A2802021022008982030649808A0E2C09191842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[cyano-(4-fluorophenyl)methyl]pyridine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[cyano-(4-fluorophenyl)methyl]-2-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[cyano-(4-fluorophenyl)methyl]pyridine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[cyano-(4-fluorophenyl)methyl]pyridine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[cyano-(4-fluorophenyl)methyl]pyridine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[cyano-(4-fluorophenyl)methyl]picolinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H8FN3/c15-11-6-4-10(5-7-11)13(9-17)14-3-1-2-12(8-16)18-14/h1-7,13H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PNVVRWZRFGBBCB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.07022543 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H8FN3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=NC(=C1)C(C#N)C2=CC=C(C=C2)F)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=NC(=C1)C(C#N)C2=CC=C(C=C2)F)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.07022543 18 1 0 1 0 0 0 0 1 -1