68400587 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 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 4 5 17 6 8 7 9 11 18 19 12 13 10 17 10 20 21 22 23 24 14 25 15 26 16 27 16 28 1 1 2 3 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 7.1962 5.4641 8.0622 4.5981 7.1962 5.4641 6.3301 8.0622 4.5981 3.732 3.732 2.866 2.866 8.0622 8.6728 8.2742 4.9272 6.3301 7.4422 8.0622 8.6822 5.135 3.732 3.732 2.3291 -2 -0.5 2 0 -0 -0.5 -0.5 1 1 1.5 -1.5 -1.5 -0 -2 -0.5 -1.5 1.5 -0.6077 0.0826 1.31 2.12 -1.5 -2.12 -1.5 -1.81 0.62 -2.62 -0.19 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 5 7 7 8 9 12 13 14 15 4 5 8 9 12 13 10 10 14 15 16 16 0 Compound Canonicalized 5 2012.11.26 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 00000371C07301000000000000000000000000000000000000003C400000000000000001C000001D00000000000C08811E08328092081000B00724624400A2802021022008982030649808A0E2C09191842008608000C8C80F1080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-6-(4-fluorophenyl)pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-6-(4-fluorophenyl)-3-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-6-(4-fluorophenyl)pyridine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-6-(4-fluorophenyl)pyridine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-6-(4-fluorophenyl)pyridine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-6-(4-fluorophenyl)nicotinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H11FN2/c1-2-13-11(9-16)5-8-14(17-13)10-3-6-12(15)7-4-10/h3-8H,2H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZXOHNNYPJQPJKB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 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 CCC1=C(C=CC(=N1)C2=CC=C(C=C2)F)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=CC(=N1)C2=CC=C(C=C2)F)C#N 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 0 0 0 0 0 0 0 1 -1