71378749 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 17 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 14 15 15 16 10 14 16 11 12 7 8 11 12 9 17 18 10 19 20 13 14 21 22 15 23 24 16 25 1 1 1 2 3 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 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 2.866 5.4641 3.732 2.732 4.732 3.732 2.866 4.5981 2.866 4.5981 3.232 4.232 2 3.732 2 2.866 2.654 2.2554 4.8101 5.2087 4.386 3.9875 1.4631 4.269 1.4631 -3.25 3.25 -1.75 2.982 -0.4821 1.25 0.75 1.75 -0.25 2.75 2.116 0.384 -0.75 -0.75 -1.75 -2.25 1.3326 0.6423 1.1674 1.8577 3.3326 2.6423 -0.44 -0.44 -2.06 8 8 8 8 8 8 3 3 9 9 13 15 14 16 13 14 15 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 311 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07301000400000000000000000000000000000000002C0000000000000000018000001D02000000000E02C11A243C8092081000B0063067440082802031072008D82038669808A0E2C19391842008608000C8C80F1080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-3-pyridyl)methyl]-2-(2-fluoroethyl)propanedinitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-3-pyridinyl)methyl]-2-(2-fluoroethyl)propanedinitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloropyridin-3-yl)methyl]-2-(2-fluoroethyl)propanedinitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloropyridin-3-yl)methyl]-2-(2-fluoroethyl)propanedinitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloranylpyridin-3-yl)methyl]-2-(2-fluoranylethyl)propanedinitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-3-pyridyl)methyl]-2-(2-fluoroethyl)malononitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H9ClFN3/c12-10-2-1-9(6-16-10)5-11(7-14,8-15)3-4-13/h1-2,6H,3-5H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HSRBGQUXKUZLIW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.0469032 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H9ClFN3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.66 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC=C1CC(CCF)(C#N)C#N)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC=C1CC(CCF)(C#N)C#N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.0469032 16 0 0 0 0 0 0 0 1 -1