3015317 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 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 3 -1 5 -1 7 1 8 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 17 17 17 18 9 13 29 7 7 8 8 15 16 10 11 19 12 20 21 13 14 17 22 23 15 16 24 18 18 25 26 27 28 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 9 1 10 11 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 3.732 2.866 2.866 2 6.3301 7.1962 2.866 6.3301 4.5981 5.4641 4.5981 5.4641 3.732 5.4641 3.732 5.4641 6.3301 4.5981 4.5981 5.6762 6.0747 5.252 4.8535 6.001 6.6401 6.8671 6.0201 4.5981 2.3291 1.5 0 -3 -1.5 -3 -1.5 -2 -2 1 1.5 0 2.5 -0.5 -0.5 -1.5 -1.5 3 -2 1.62 0.9174 1.6077 3.0826 2.3923 -0.19 2.4631 3.31 3.5369 -2.62 -0.31 3 8 8 8 8 8 8 9 11 11 13 14 15 16 1 13 14 15 16 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 316 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733900000000000000000000000000000000000000300000000000000000010000001F00040800000C0C81980032C680104200810224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0A00E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-fluorobutyl)-4,6-dinitro-phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-fluorobutyl)-4,6-dinitrophenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-fluorobutyl)-4,6-dinitrophenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-fluorobutyl)-4,6-dinitrophenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-fluoranylbutyl)-4,6-dinitro-phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-fluorobutyl)-4,6-dinitro-phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H11FN2O5/c1-2-3-8(11)7-4-6(12(15)16)5-9(10(7)14)13(17)18/h4-5,8,14H,2-3H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XKVCSDGDWILJKK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.06519962 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H11FN2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O)F 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 2021.05.07 258.06519962 18 1 0 1 0 0 0 0 1 -1