60379955 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 35 36 37 38 39 40 41 9 9 9 8 8 8 7 7 6 6 6 6 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 5 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 17 17 18 19 19 20 21 21 22 22 23 23 24 25 25 25 26 26 26 15 15 15 16 19 20 25 16 9 10 12 10 11 11 13 15 14 16 27 28 17 29 18 30 18 31 32 20 21 22 23 33 24 34 24 35 36 26 37 38 39 40 41 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6.2619 7.2619 6.2619 4.6318 5.2531 3.3426 4.6783 4.6783 3.732 5.2619 3.732 4.9889 2.866 2.866 6.2619 4.3211 2 2 3.9639 4.2746 2.9854 3.6067 2.3176 2.6282 5.5637 6.5422 5.5359 5.3715 2.866 2.866 1.4631 1.4631 2.7928 3.7993 1.7109 2.2142 5.5432 4.9499 6.6701 7.1489 6.4144 -1.7539 -2.7539 -3.7539 0.6961 2.5972 -0.4606 -1.9492 -3.5587 -2.2539 -2.7539 -3.2539 -0.9987 -1.7539 -3.7539 -2.7539 -0.2544 -2.2539 -3.2539 1.4404 2.391 1.2342 3.1353 1.9785 2.929 3.5477 3.7539 -1.2907 -0.5108 -1.1339 -4.3739 -1.9439 -3.5639 0.6449 3.7246 1.8507 3.3905 4.1674 3.6351 3.1472 3.8818 4.3606 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 11 13 14 17 19 19 20 21 22 23 9 10 10 11 11 13 14 17 18 18 20 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 489 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B318000000000000000000000000000016000000030600000000000005801F400001F0000000000080CE1971633DEB70C1400A80126F26C0082882D2132A009D820BEFC988F6EA2C4B9BB973A2AECC013DAE8279040000000000000000040200000000000008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-ethoxyphenyl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(trifluoromethyl)-1-benzimidazolyl]acetic acid (2-ethoxyphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-ethoxyphenyl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-ethoxyphenyl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-ethoxyphenyl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid o-phenetyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15F3N2O3/c1-2-25-14-9-5-6-10-15(14)26-16(24)11-23-13-8-4-3-7-12(13)22-17(23)18(19,20)21/h3-10H,2,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YBOSHBXMVRVQQY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.10347683 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15F3N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1OC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1OC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.10347683 26 0 0 0 0 0 0 0 1 -1