60100453 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 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 10 8 9 17 5 6 7 10 11 8 17 9 18 12 13 14 15 19 20 21 22 23 24 25 16 26 16 27 28 1 2 1 3 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 6.3301 4.5981 2 4.5981 4.5981 3.732 5.4641 3.732 5.4641 5.4641 3.732 2.866 6.3301 5.4641 3.732 4.5981 2.866 6.001 3.1951 2.556 2.3291 3.176 6.0201 6.8671 6.6401 6.001 3.1951 4.5981 0.5 -2.5 0 -0.5 0.5 -1 -1 -2 -2 1 1 -2.5 -2.5 2 2 2.5 -0.5 -0.69 0.69 -1.9631 -2.81 -3.0369 -3.0369 -2.81 -1.9631 2.31 2.31 3.12 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 7 10 11 14 15 8 9 6 7 10 11 8 9 14 15 16 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 309 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07301000000000000000000000000000000000000003C400000000000000001C000001D00000000000C08811E08328092081000B00724624400A2802021022008982030649808A062C09191842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-fluorophenyl)-2,6-dimethyl-pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-fluorophenyl)-2,6-dimethyl-3-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-fluorophenyl)-2,6-dimethylpyridine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-fluorophenyl)-2,6-dimethylpyridine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-fluorophenyl)-2,6-dimethyl-pyridine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-fluorophenyl)-2,6-dimethyl-nicotinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H11FN2/c1-9-7-12(13(8-16)10(2)17-9)11-5-3-4-6-14(11)15/h3-7H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MWDUJIJUVDGMFG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 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=CC(=C(C(=N1)C)C#N)C2=CC=CC=C2F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C(=N1)C)C#N)C2=CC=CC=C2F 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