23317128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 9 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 5 -1 7 -1 9 1 10 1 1 2 3 4 4 5 6 7 8 9 10 11 11 11 12 13 14 14 15 16 17 17 17 12 20 9 9 10 10 13 15 12 14 17 13 16 15 18 16 19 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 2 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 3.5981 4.5981 5.5981 2.866 2.866 2 6.3301 7.1962 2.866 6.3301 4.5981 3.732 3.732 5.4641 5.4641 4.5981 4.5981 6.001 4.5981 2.3291 1.5 2.5 1.5 0.5 -2.5 -1 -2.5 -1 -1.5 -1.5 0.5 0 -1 0 -1 -1.5 1.5 0.31 -2.12 0.19 8 8 8 8 8 8 11 11 12 13 14 15 12 14 13 16 15 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 323 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037100633980000000000000000000000000000000000000300000000000000000010000001F00040800000C0C81981030C680104200810224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0200E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dinitro-6-(trifluoromethyl)phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dinitro-6-(trifluoromethyl)phenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dinitro-6-(trifluoromethyl)phenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dinitro-6-(trifluoromethyl)phenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dinitro-6-(trifluoromethyl)phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dinitro-6-(trifluoromethyl)phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H3F3N2O5/c8-7(9,10)4-1-3(11(14)15)2-5(6(4)13)12(16)17/h1-2,13H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GPGNBSPUWGESET-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 251.99940569 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H3F3N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.10 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(C=C(C(=C1C(F)(F)F)O)[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(C=C(C(=C1C(F)(F)F)O)[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 251.99940569 17 0 0 0 0 0 0 0 1 -1