61655002 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 9 9 10 10 11 11 12 12 13 13 15 15 16 8 14 7 16 17 7 8 9 10 11 12 18 13 19 14 20 14 21 15 22 16 17 1 1 1 2 1 3 1 2 1 1 1 2 1 2 1 2 1 1 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 8.0622 3.732 2 6.3301 8.9282 4.5981 5.4641 3.732 4.5981 5.4641 2.866 3.732 6.3301 2.866 7.1962 7.1962 8.0622 5.135 4.9272 2.3291 3.732 6.3301 -0.5 1 -2 -0.5 2 -0.5 -0 -0 -1.5 1 -0.5 -2 1.5 -1.5 1 0 1.5 -1.81 1.31 -0.19 -2.62 2.12 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 16 8 9 10 11 12 13 14 14 15 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 317 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371807301800400000000000000000000000000000000003C400000000000000001C000001D02000000000C0A811E28308092081000B00724624400A2802021062008982030669808A0E2C19391842008608000C8C80F1080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-6-(2,4-difluorophenyl)pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-6-(2,4-difluorophenyl)-3-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-6-(2,4-difluorophenyl)pyridine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-6-(2,4-difluorophenyl)pyridine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2,4-bis(fluoranyl)phenyl]-2-chloranyl-pyridine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-6-(2,4-difluorophenyl)nicotinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H5ClF2N2/c13-12-7(6-16)1-4-11(17-12)9-3-2-8(14)5-10(9)15/h1-5H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PPHKONJSXPIZSF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.0109322 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H5ClF2N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.63 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1F)F)C2=NC(=C(C=C2)C#N)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1F)F)C2=NC(=C(C=C2)C#N)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 2021.05.07 250.0109322 17 0 0 0 0 0 0 0 1 -1