56604868 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 17 9 9 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 2 3 4 5 5 6 7 7 7 7 8 8 9 10 10 11 11 12 12 12 13 14 15 15 18 18 19 20 19 16 16 16 9 19 17 8 9 17 21 10 11 15 13 22 14 23 13 14 16 24 25 18 26 20 27 20 28 1 1 1 1 2 1 3 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 7 8 9 17 21 3 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 5.4641 3.732 2.732 4.732 4.5981 2 3.732 3.732 4.5981 4.5981 2.866 3.732 4.5981 2.866 5.4641 3.732 2.866 6.3301 5.4641 6.3301 3.732 5.135 2.3291 5.135 2.3291 5.4641 6.8671 6.8671 4 -4 -3 -3 2.5 2 1 -0 1.5 -0.5 -0.5 -2 -1.5 -1.5 1 -3 1.5 1.5 3 2.5 1.62 -0.19 -0.19 -1.81 -1.81 0.38 1.19 2.81 8 8 3 8 8 8 8 8 8 8 8 8 8 5 5 7 8 8 9 10 11 12 12 15 18 19 9 19 17 10 11 15 13 14 13 14 18 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 368 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371C07301800400000000000000000000000000000000003C400000000000000001C000001D02000000000D0A811E30308092081000B0072462440082802021072008982030669808A0E2C19391842008608000C8C80F1080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-chloro-2-pyridyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-chloropyridin-2-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-chloropyridin-2-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-chloranylpyridin-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-chloro-2-pyridyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H8ClF3N2/c15-13-3-1-2-12(20-13)11(8-19)9-4-6-10(7-5-9)14(16,17)18/h1-7,11H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LVANPFUAGBLERF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.0328104 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H8ClF3N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.67 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC(=C1)Cl)C(C#N)C2=CC=C(C=C2)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC(=C1)Cl)C(C#N)C2=CC=C(C=C2)C(F)(F)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 2021.05.07 296.0328104 20 1 0 1 0 0 0 0 1 -1