66424911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 11 6 15 16 6 7 8 10 9 17 11 18 12 16 13 19 12 20 14 21 15 22 1 1 2 1 3 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 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 2.866 6.3301 3.732 2 4.5981 4.5981 3.732 5.4641 3.732 5.4641 5.4641 4.5981 5.4641 4.5981 3.732 2.866 3.1951 6.001 6.001 4.5981 6.001 4.5981 2.75 -2.25 1.25 -2.75 -0.25 0.75 -0.75 -0.75 -1.75 1.25 -1.75 -2.25 2.25 2.75 2.25 -2.25 -0.44 -0.44 0.94 -2.87 2.56 3.37 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 7 8 9 10 11 13 14 6 15 7 8 10 9 11 12 13 12 14 15 0 Compound Canonicalized 5 2012.05.21 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371807301000400000000000000000000000000000000003C400000000000000001C000001D02000000000C0A811E28308092081000B00724624400A2802021072008982030669808A0E2C19391842008608000C8C80F1080C00E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-chloro-2-pyridyl)-5-fluoro-benzonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-chloro-2-pyridinyl)-5-fluorobenzonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-chloropyridin-2-yl)-5-fluorobenzonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-chloropyridin-2-yl)-5-fluorobenzonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-chloranylpyridin-2-yl)-5-fluoranyl-benzenecarbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-chloro-2-pyridyl)-5-fluoro-benzonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H6ClFN2/c13-12-3-1-2-11(16-12)9-4-8(7-15)5-10(14)6-9/h1-6H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WFMXEKHWKWDCCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.0203541 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H6ClFN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.64 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC(=C1)Cl)C2=CC(=CC(=C2)C#N)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC(=C1)Cl)C2=CC(=CC(=C2)C#N)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 2021.05.07 232.0203541 16 0 0 0 0 0 0 0 1 -1