71195521 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 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 8 12 16 7 9 10 17 8 18 19 11 20 21 22 23 24 25 13 16 14 15 14 26 27 1 1 1 1 2 3 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 3.366 2 2.366 4.5981 7.1962 6.3301 6.3301 5.4641 7.1962 5.4641 5.4641 3.732 4.5981 3.732 2.866 6.3301 6.8671 6.9407 6.5422 6.8862 7.7331 7.5062 5.1541 4.9272 5.7741 4.5981 3.1951 -1.366 -1 0.366 -0.5 2 -1.5 -0.5 -0 -2 -2 1 -0 1.5 1 -0.5 1.5 -1.19 -0.6077 0.0826 -2.5369 -2.31 -1.4631 -1.4631 -2.31 -2.5369 2.12 1.31 8 8 8 8 8 8 4 4 8 11 12 13 8 12 11 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 277 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 00000371C07301800000000000000000000000000000000000002C0000000000000000018000001D00000000000D08811E10328092081000B00724624400A2802021022008982030649808A0E2C09091842008608000C8C80F1080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isobutyl-6-(trifluoromethyl)pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isobutyl-6-(trifluoromethyl)nicotinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H11F3N2/c1-7(2)5-9-8(6-15)3-4-10(16-9)11(12,13)14/h3-4,7H,5H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WWMPDEIOLQDFJF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.08743285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H11F3N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=C(C=CC(=N1)C(F)(F)F)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=C(C=CC(=N1)C(F)(F)F)C#N 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 2021.05.07 228.08743285 16 0 0 0 0 0 0 0 1 -1