4418237 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 9 9 10 10 11 11 11 12 13 13 14 14 16 16 17 17 20 15 18 18 18 8 15 19 8 9 19 21 10 13 14 12 22 12 15 18 23 16 24 17 25 20 26 20 27 28 1 1 1 1 2 1 3 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 7 8 9 19 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 8.0622 8.9282 7.5622 8.5622 6.3301 4.5981 4.5981 5.4641 3.732 5.4641 7.1962 6.3301 3.732 2.866 7.1962 2.866 2 8.0622 4.5981 2 5.135 4.9272 6.3301 4.269 2.866 2.866 1.4631 1.4631 -0.433 2.067 2.433 0.701 -0.433 -2.433 -0.433 0.067 0.067 1.067 1.067 1.567 1.067 -0.433 0.067 1.567 0.067 1.567 -1.433 1.067 -0.743 1.377 2.187 1.377 -1.053 2.187 -0.243 1.377 8 8 3 8 8 8 8 8 8 8 8 8 8 5 5 7 8 9 9 10 11 11 13 14 16 17 8 15 19 10 13 14 12 12 15 16 17 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 370 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 00000371C07301800400000000000000000000000000000000003C400000000000000001C000001D02000000000D0A811E30308092081000B0072462440082802021062008982030669808A0E2C19391842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-chloro-5-(trifluoromethyl)-2-pyridyl]-2-phenyl-acetonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-phenylacetonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-phenylacetonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-phenylacetonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-2-phenyl-ethanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-chloro-5-(trifluoromethyl)-2-pyridyl]-2-phenyl-acetonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H8ClF3N2/c15-13-11(14(16,17)18)6-7-12(20-13)10(8-19)9-4-2-1-3-5-9/h1-7,10H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WLRHOIHJYAPIMF-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=C(C=C1)C(C#N)C2=NC(=C(C=C2)C(F)(F)F)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(C#N)C2=NC(=C(C=C2)C(F)(F)F)Cl 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