11206895 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 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 17 17 17 16 6 10 15 5 6 15 18 7 8 9 13 20 14 21 11 19 12 17 12 22 23 16 24 16 25 26 27 28 1 1 2 3 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 4 5 6 15 18 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 2 7.1962 5.4641 5.4641 4.5981 6.3301 4.5981 3.732 6.3301 8.0622 7.1962 8.0622 3.732 2.866 5.4641 2.866 8.9282 6.001 5.7932 5.135 3.732 7.1962 8.5991 3.732 2.3291 8.6182 9.4651 9.2382 2 -0 -2 -0 0.5 0.5 1.5 -0 1.5 0.5 2 1.5 2 0.5 -1 1.5 0 -0.31 1.81 1.81 -0.62 2.62 1.81 2.62 0.19 -0.5369 -0.31 0.5369 8 8 3 8 8 8 8 8 8 8 8 8 8 2 2 4 5 5 6 7 8 9 10 11 13 14 6 10 15 7 8 9 13 14 11 12 12 16 16 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 288 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07301000000000000000000000000000000000000003C400000000000000001C000001D00000000000D08811E08328092081000B0072462440082802021022008982030649808A0E2C09191842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-fluorophenyl)-2-(6-methyl-2-pyridyl)acetonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-fluorophenyl)-2-(6-methyl-2-pyridinyl)acetonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)acetonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)acetonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)ethanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-fluorophenyl)-2-(6-methyl-2-pyridyl)acetonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H11FN2/c1-10-3-2-4-14(17-10)13(9-16)11-5-7-12(15)8-6-11/h2-8,13H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WOIQRECDYNSXBC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.09062652 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H11FN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC(=CC=C1)C(C#N)C2=CC=C(C=C2)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC(=CC=C1)C(C#N)C2=CC=C(C=C2)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 36.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.09062652 17 1 0 1 0 0 0 0 1 -1