74627698 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 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 2 3 4 5 5 6 7 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 20 20 20 9 13 18 8 9 18 21 11 12 10 14 22 16 23 17 24 15 20 15 25 26 19 27 19 28 1 1 1 1 2 1 3 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 7 8 9 18 21 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 9.7942 9.4282 8.4282 7.1962 5.4641 5.4641 4.5981 6.3301 6.3301 3.732 4.5981 8.0622 7.1962 8.0622 2.866 3.732 5.4641 2.866 8.9282 6.001 5.7932 3.732 5.135 7.1962 8.5991 2.3291 3.732 2 -0.5 0.866 -0.866 -0 -2 -0 0.5 0.5 1.5 -0 1.5 0.5 2 1.5 0.5 2 -1 1.5 0 -0.31 1.81 -0.62 1.81 2.62 1.81 0.19 2.62 8 8 5 8 8 8 8 8 8 8 8 8 8 5 5 7 8 8 9 10 11 12 13 14 16 17 9 13 18 11 12 10 14 16 17 15 15 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 365 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 00000371C07301C00000000000000000000000000000000000003C400000000000000001C000001D00000000000D08811E18308092081000B0072462440082802021022008982030649808A0E2C09191842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridyl]acetonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]acetonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridyl]acetonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H/t11-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DXQNDKQUHKVTTC-NSHDSACASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.06236091 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H8F4N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC(=C1)C(F)(F)F)C(C#N)C2=CC=C(C=C2)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC(=C1)C(F)(F)F)[C@@H](C#N)C2=CC=C(C=C2)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 2021.05.07 280.06236091 20 1 1 0 0 0 0 0 1 -1