70521208 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 9 9 9 8 8 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 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 15 18 18 18 17 17 17 16 18 16 7 15 16 19 11 12 9 10 20 21 13 14 17 22 23 13 24 14 25 26 27 28 29 30 31 32 33 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 6 7 15 16 19 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 29 30 31 32 33 2 3 4 4.732 5.5981 3.866 3.866 3.866 3.866 3 3 4.732 3 4.732 3 4.732 3 5.5981 3.866 4.0781 4.4766 2.788 2.3894 2.4631 5.269 2.4631 5.269 3.31 2.4631 2.69 5.9081 6.135 5.2881 -3.25 -4.25 -3.25 3.75 2.25 2.25 1.25 -1.75 -0.75 -2.25 0.75 0.75 -0.25 -0.25 2.75 2.75 -3.25 4.25 2.87 -2.3326 -1.6423 -1.6674 -2.3577 1.06 1.06 -0.56 -0.56 3.2869 3.06 2.2131 3.7131 4.56 4.7869 3 8 8 8 8 8 8 6 7 7 9 9 11 12 15 11 12 13 14 13 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 268 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703180000000000000000000000000000000000000300000000000000000010000001B00000000000D00809812320880000400880220D2080002000020000008880100008808203280151080200024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[4-(3,3,3-trifluoropropyl)phenyl]propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3,3,3-trifluoropropyl)phenyl]propanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[4-(3,3,3-trifluoropropyl)phenyl]propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[4-(3,3,3-trifluoropropyl)phenyl]propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[4-[3,3,3-tris(fluoranyl)propyl]phenyl]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3,3,3-trifluoropropyl)phenyl]propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H15F3O2/c1-9(12(17)18-2)11-5-3-10(4-6-11)7-8-13(14,15)16/h3-6,9H,7-8H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PFNCGVACWGAIKX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.10241420 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H15F3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=C(C=C1)CCC(F)(F)F)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=C(C=C1)CCC(F)(F)F)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.10241420 18 1 0 1 0 0 0 0 1 -1