91649 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 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 6 -1 9 1 1 2 3 4 4 5 6 7 8 8 8 9 10 10 10 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 20 20 20 10 31 11 9 9 11 12 27 17 11 13 14 16 18 21 22 23 24 25 26 16 17 20 28 19 19 29 30 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 3.5981 4.5981 5.5981 8.0622 5.4641 2 2.866 6.3301 2.866 7.1962 6.3301 5.4641 6.6962 7.6962 4.5981 5.4641 3.732 4.5981 3.732 4.5981 6.1592 6.3862 7.2331 8.2331 8.0062 7.1592 6.8671 6.001 4.5981 3.1951 8.0622 2.31 3.31 2.31 -2.69 -2.19 0.81 2.31 -0.69 1.31 -2.19 -1.69 -0.19 -3.056 -1.324 1.31 0.81 0.81 -0.69 -0.19 2.31 -2.746 -3.593 -3.366 -1.634 -0.787 -1.014 -0.38 1.12 -1.31 -0.5 -3.31 8 8 8 8 8 8 12 12 15 15 17 18 16 18 16 17 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733980000000000000000000000000000000000000300000000000000000010000001F00140800000C4C81981032C082D0420089022552530282000021020028880140648A0A2022C09191842008609400D8C8071080000E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-methyl-<I>N</I>-[4-nitro-3-(trifluoromethyl)phenyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-2-oxidanyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YPQLFJODEKMJEF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.06709132 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H11F3N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.06709132 20 0 0 0 0 0 0 0 1 -1