70498540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 15 15 16 14 10 13 7 15 17 7 8 9 10 11 18 12 19 13 14 20 14 21 16 16 17 22 1 1 1 2 1 3 1 2 1 1 1 1 2 1 2 2 1 1 1 1 2 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 3.732 2 2 4.5981 6.3301 3.732 3.732 2.866 4.5981 2.866 2.866 4.5981 2.866 3.732 4.5981 3.732 5.4641 2.3291 5.135 2.3291 5.135 3.732 -3.25 0.75 2.75 1.25 3.25 -0.25 0.75 -0.75 -0.75 1.25 -1.75 -1.75 2.25 -2.25 2.25 2.75 2.75 -0.44 -0.44 -2.06 -2.06 3.37 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 8 9 10 11 12 13 15 7 15 8 9 10 11 12 13 14 14 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 309 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371807301800400000000000000000000000000000000003C400000000000000001C000001D02000000000C0A811E28308092081000B00724624400A2802021072008982030669808A0E2C19391842008608000C8C80F1080C00E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-chlorophenyl)-4,5-difluoro-pyridine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-chlorophenyl)-4,5-difluoro-2-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-chlorophenyl)-4,5-difluoropyridine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-chlorophenyl)-4,5-bis(fluoranyl)pyridine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-chlorophenyl)-4,5-difluoro-picolinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H5ClF2N2/c13-8-3-1-7(2-4-8)12-11(15)10(14)5-9(6-16)17-12/h1-5H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DLCXYIWAEOVKFD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.0109322 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H5ClF2N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.63 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=NC(=CC(=C2F)F)C#N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=NC(=CC(=C2F)F)C#N)Cl 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 2021.10.14 250.0109322 17 0 0 0 0 0 0 0 1 -1