824432 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 16 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 7 8 8 8 8 9 10 10 10 11 11 11 12 12 12 13 15 13 14 16 16 16 15 9 14 14 15 27 9 10 11 12 13 17 18 19 20 21 22 23 24 25 26 16 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 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 5.2111 9.1165 8.4744 7.8564 7.0064 4.7111 6.4712 2.9511 3.9021 2 2.642 3.2601 4.2111 5.5202 7.2144 8.1654 1.8084 1.4103 2.1916 3.2317 2.4504 2.0524 2.6704 3.4517 3.8497 3.8467 6.6001 0.912 -0.297 0.9631 -0.9391 1.2992 -0.6269 -0.3481 -0.3481 -0.0391 -0.6571 0.6029 -1.2992 0.912 -0.0391 0.321 0.012 -0.0675 -0.8487 -1.2468 0.7945 1.1926 0.4114 -1.4908 -1.8888 -1.1076 1.4136 -0.9546 8 8 8 8 8 1 1 6 6 9 13 14 9 14 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 275 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C0732180400000000000000000000000000160000000000000000000000000018000001F04100000000E0885D610A39112C81008AC010572740000F0A9610A390100143020088020002008000400000801020000200000000900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 N-(4-tert-butylthiazol-2-yl)-2,2,2-trifluoro-acetamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 N-(4-tert-butyl-2-thiazolyl)-2,2,2-trifluoroacetamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 N-(4-tert-butyl-1,3-thiazol-2-yl)-2,2,2-trifluoroacetamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 N-(4-tert-butyl-1,3-thiazol-2-yl)-2,2,2-tris(fluoranyl)ethanamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 N-(4-tert-butylthiazol-2-yl)-2,2,2-trifluoro-acetamide InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C9H11F3N2OS/c1-8(2,3)5-4-16-7(13-5)14-6(15)9(10,11)12/h4H,1-3H3,(H,13,14,15) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 BVXMUHPPMLZTRL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 3.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 252.054419 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C9H11F3N2OS Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 252.25665 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CC(C)(C)C1=CSC(=N1)NC(=O)C(F)(F)F SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CC(C)(C)C1=CSC(=N1)NC(=O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 70.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 252.054419 16 0 0 0 0 0 0 0 1 3