69580784 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 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 1 1 2 3 3 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 14 14 15 16 16 15 17 5 10 18 7 8 8 9 12 11 13 19 10 18 14 15 20 22 23 24 16 21 25 26 27 17 17 28 1 1 2 1 3 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 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 23 24 25 26 27 28 2 2 6.3301 8.9282 5.4641 6.3301 4.5981 5.4641 7.1962 7.1962 3.732 6.3301 4.5981 8.0622 2.866 3.732 2.866 8.0622 4.9272 3.732 5.135 6.9501 6.3301 5.7101 7.7522 8.5991 8.3722 3.732 -0.25 -2.25 -0.75 1.75 -0.25 1.25 -0.75 0.75 0.75 -0.25 -0.25 2.25 -1.75 -0.75 -0.75 -2.25 -1.75 1.25 1.06 0.37 -2.06 2.25 2.87 2.25 -1.2869 -1.06 -0.2131 -2.87 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 6 6 7 7 9 11 13 15 16 5 10 8 8 9 11 13 10 15 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 338 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 00000371C07301800000000000000000000000000000000000003C400000000000000001C000001D00000000000C08811E08328092081000B00724624400A2802021022008982030649808A0E2C09191842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3,4-difluorophenyl)-2,4-dimethyl-pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3,4-difluorophenyl)-2,4-dimethyl-3-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3,4-difluorophenyl)-2,4-dimethylpyridine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3,4-difluorophenyl)-2,4-dimethylpyridine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3,4-bis(fluoranyl)phenyl]-2,4-dimethyl-pyridine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3,4-difluorophenyl)-2,4-dimethyl-nicotinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H10F2N2/c1-8-5-14(18-9(2)11(8)7-17)10-3-4-12(15)13(16)6-10/h3-6H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VSDSTEOPXILKAL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.08120465 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H10F2N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 244.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NC(=C1C#N)C)C2=CC(=C(C=C2)F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NC(=C1C#N)C)C2=CC(=C(C=C2)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 2021.05.07 244.08120465 18 0 0 0 0 0 0 0 1 -1