56604826 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 17 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 2 3 4 5 6 6 7 8 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 17 17 18 18 16 19 19 19 21 9 16 20 9 10 20 22 11 13 14 15 23 15 16 19 17 25 18 26 24 21 27 21 28 1 1 1 1 1 2 1 3 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 8 9 10 20 22 3 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 8.9282 9.7942 8.4282 9.4282 2 7.1962 5.4641 5.4641 6.3301 4.5981 6.3301 8.0622 3.732 4.5981 7.1962 8.0622 2.866 3.732 8.9282 5.4641 2.866 6.001 5.7932 7.1962 3.732 5.135 2.3291 3.732 -0.433 2.067 2.433 0.701 1.567 -0.433 -2.433 -0.433 0.067 0.067 1.067 1.067 -0.433 1.067 1.567 0.067 0.067 1.567 1.567 -1.433 1.067 -0.743 1.377 2.187 -1.053 1.377 -0.243 2.187 8 8 3 8 8 8 8 8 8 8 8 8 8 6 6 8 9 10 10 11 12 12 13 14 17 18 9 16 20 11 13 14 15 15 16 17 18 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 398 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 00000371807301C00400000000000000000000000000000000003C400000000000000001C000001D02000000000D0A811E38308092081000B0072462440082802021062008982030669808A0E2C19391842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-chloro-5-(trifluoromethyl)-2-pyridyl]-2-(4-fluorophenyl)acetonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-fluorophenyl)acetonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(4-fluorophenyl)acetonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(4-fluorophenyl)acetonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-2-(4-fluorophenyl)ethanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-chloro-5-(trifluoromethyl)-2-pyridyl]-2-(4-fluorophenyl)acetonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H7ClF4N2/c15-13-11(14(17,18)19)5-6-12(21-13)10(7-20)8-1-3-9(16)4-2-8/h1-6,10H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SBEYCALFZTWYEU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.0233886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H7ClF4N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.66 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C(C#N)C2=NC(=C(C=C2)C(F)(F)F)Cl)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C(C#N)C2=NC(=C(C=C2)C(F)(F)F)Cl)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 2021.05.07 314.0233886 21 1 0 1 0 0 0 0 1 -1