71157192 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 32 33 34 35 36 37 38 39 40 41 17 17 9 7 7 6 6 6 6 6 6 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 1 1 2 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 17 18 18 19 19 20 20 21 21 23 23 24 24 25 16 22 17 14 24 26 7 8 27 28 9 12 11 29 30 10 13 14 31 32 17 18 15 33 16 34 19 16 35 20 21 36 23 37 22 38 22 39 25 40 25 26 41 1 1 1 2 1 3 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 9.7942 2 5.4641 9.7942 12.3923 6.3301 7.1962 5.4641 8.0622 8.0622 4.5981 7.1962 8.9282 8.9282 8.0622 8.9282 4.5981 3.732 8.9282 3.732 2.866 2.866 9.7942 10.6603 10.6603 11.5263 6.7287 5.9316 5.0656 5.8626 7.8501 7.4516 6.6592 9.4651 8.0622 3.732 8.3913 3.732 2.3291 9.7942 11.1972 -2.5 1 1 0.5 0 -0.5 -1 -1 -0.5 0.5 -0.5 -2 -1 1 -2.5 -2 0.5 -1 2 1 -0.5 0.5 2.5 1 2 0.5 -0.0251 -0.0251 -1.475 -1.475 1.0826 0.3923 -2.31 -0.69 -3.12 -1.62 2.31 1.62 -0.81 3.12 2.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 9 11 11 12 13 14 15 17 18 19 20 21 23 24 14 24 9 12 13 17 18 15 16 19 16 20 21 23 22 22 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 494 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B01000600000000000000000000000000000000003C608000000000000001D000001D02000000000C0A811E28308092081000B00724624400A2802021072008982030669808A0E2C19391842008608000C8C80F1080C00E84000020001000000800004000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[5-chloro-2-[2-(4-chloro-2-fluoro-phenyl)ethyl]phenyl]methyl]pyridine-2-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]-2-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]pyridine-2-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]pyridine-2-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[5-chloranyl-2-[2-(4-chloranyl-2-fluoranyl-phenyl)ethyl]phenyl]methyl]pyridine-2-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[5-chloro-2-[2-(4-chloro-2-fluoro-phenyl)ethyl]benzyl]picolinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H15Cl2FN2/c22-17-8-6-14(4-5-15-7-9-18(23)12-21(15)24)16(10-17)11-19-2-1-3-20(13-25)26-19/h1-3,6-10,12H,4-5,11H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BRFRGHAQEYPSEC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.0596320 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H15Cl2FN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC(=C1)C#N)CC2=C(C=CC(=C2)Cl)CCC3=C(C=C(C=C3)Cl)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC(=C1)C#N)CC2=C(C=CC(=C2)Cl)CCC3=C(C=C(C=C3)Cl)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 2021.05.07 384.0596320 26 0 0 0 0 0 0 0 1 -1