71005937 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 12 3 7 4 5 6 9 10 11 8 16 8 12 17 18 19 20 13 21 14 22 23 24 15 25 15 26 27 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 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 8.0622 5.4641 4.5981 4.5981 3.732 5.4641 6.3301 6.3301 3.732 2.866 3.732 7.1962 2 2.866 2 5.4641 6.8671 4.042 3.1951 3.422 2.866 4.269 6.7976 7.5947 1.4631 2.866 1.4631 0.25 -0.25 0.25 1.25 -0.25 1.75 0.25 1.25 1.75 0.25 -1.25 -0.25 -0.25 -1.75 -1.25 2.37 1.56 2.2869 2.06 1.2131 0.87 -1.56 -0.7249 -0.7249 0.06 -2.37 -1.56 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 4 5 5 6 7 10 11 13 14 3 7 4 6 10 11 8 8 13 14 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 189 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371C07201000000000000000000000000000000000000003C400000000000000001C000001D00000000000C08811E00328092081000A003246244008280202102200898203064980820E2C09191842008608000C8C8071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(fluoromethyl)-3-methyl-2-phenyl-pyridine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(fluoromethyl)-3-methyl-2-phenylpyridine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(fluoromethyl)-3-methyl-2-phenylpyridine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(fluoromethyl)-3-methyl-2-phenylpyridine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(fluoranylmethyl)-3-methyl-2-phenyl-pyridine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(fluoromethyl)-3-methyl-2-phenyl-pyridine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H12FN/c1-10-7-8-12(9-14)15-13(10)11-5-3-2-4-6-11/h2-8H,9H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NSAJVFKGDOHFDK-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 2021.05.07 201.095377549 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H12FN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 201.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(N=C(C=C1)CF)C2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(N=C(C=C1)CF)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 12.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 201.095377549 15 0 0 0 0 0 0 0 1 -1