71378321 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 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 13 14 14 16 16 17 17 15 15 15 18 9 17 19 9 10 11 12 13 15 14 12 20 13 21 22 23 16 24 18 25 18 19 1 1 1 1 2 1 3 1 2 1 2 1 1 1 1 1 2 1 1 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 23 24 25 2 2.366 3.366 8.9282 7.1962 9.7942 5.4641 3.732 6.3301 4.5981 5.4641 3.732 4.5981 6.3301 2.866 7.1962 8.0622 8.0622 8.9282 4.5981 6.001 3.1951 4.5981 5.7932 7.1962 -1.817 -0.451 -2.183 2.183 0.183 -0.317 0.183 -0.817 0.683 0.683 -0.817 0.183 -1.317 1.683 -1.317 2.183 0.683 1.683 0.183 1.303 -1.127 0.493 -1.937 1.993 2.803 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 9 10 11 14 16 17 9 17 10 11 12 13 14 12 13 16 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 351 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371807301C00000000000000000000000000000000000003C400000000000000001C000001D00000000000C08811E18308092081000B00724624400A2802021022008982030649808A0E2C09191842008608000C8C80F1080C00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-fluoro-6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-fluoro-6-[4-(trifluoromethyl)phenyl]-2-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-fluoro-6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-fluoro-6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-fluoranyl-6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-fluoro-6-[4-(trifluoromethyl)phenyl]picolinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H6F4N2/c14-10-5-6-11(19-12(10)7-18)8-1-3-9(4-2-8)13(15,16)17/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YUZUAZZJOOZKEF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.04671085 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H6F4N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=NC(=C(C=C2)F)C#N)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=NC(=C(C=C2)F)C#N)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.04671085 19 0 0 0 0 0 0 0 1 -1