71195539 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 29 30 31 32 33 34 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 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 18 13 15 19 7 8 12 20 9 21 22 10 23 24 11 25 26 11 27 28 29 30 13 31 32 14 16 19 17 18 17 33 34 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 29 30 31 32 33 34 5.8301 7.1962 6.8301 4.5981 2 2.866 2 3.732 2 3.732 2.866 2.866 3.732 3.732 5.4641 4.5981 5.4641 6.3301 2.866 3.403 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 2.4675 3.2646 2.654 2.2554 4.5981 6.001 -0.616 -0.25 1.116 0.25 2.75 -0.75 -1.25 -1.25 -2.25 -2.25 -2.75 0.25 0.75 1.75 0.75 2.25 1.75 0.25 2.25 -0.44 -0.6674 -1.3577 -1.3577 -0.6674 -2.1423 -2.8326 -2.8326 -2.1423 -3.225 -3.225 0.8326 0.1423 2.87 2.06 8 8 8 8 8 8 4 4 13 14 15 16 13 15 14 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 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 00000371C07301800000000000000000000000000000000000003C4000000000000000018000001D00000000000D08811E10308092081000B00724624400A2802021022008982030649808A0E2C09091842008608000C8C80F1080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(cyclohexylmethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(cyclohexylmethyl)-6-(trifluoromethyl)-3-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(cyclohexylmethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(cyclohexylmethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(cyclohexylmethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(cyclohexylmethyl)-6-(trifluoromethyl)nicotinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H15F3N2/c15-14(16,17)13-7-6-11(9-18)12(19-13)8-10-4-2-1-3-5-10/h6-7,10H,1-5,8H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IFPVUKPIZJUCJL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.11873297 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H15F3N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(CC1)CC2=C(C=CC(=N2)C(F)(F)F)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(CC1)CC2=C(C=CC(=N2)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 2021.05.07 268.11873297 19 0 0 0 0 0 0 0 1 -1