6368415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 9 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 8 -1 10 1 1 2 3 4 5 6 7 8 9 10 11 11 12 13 13 14 16 16 16 17 17 17 11 11 12 12 15 15 15 10 10 14 12 13 15 14 18 16 17 19 20 21 22 23 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 13 11 18 14 16 10 2 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 4.0981 5.0981 3.232 4.232 2 2.366 3.366 8.0622 7.1962 7.1962 4.5981 3.732 5.4641 6.3301 2.866 6.3301 7.1962 5.4641 5.7196 6.1181 6.8862 7.7331 7.5062 1.049 -0.683 0.549 -1.183 -1.317 0.049 -1.683 0.183 1.683 0.683 0.183 -0.317 0.683 0.183 -0.817 -0.817 -1.317 1.303 -0.7093 -1.3996 -1.8539 -1.627 -0.7801 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 328 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371806231C0000000000000000000000000000000000000000000000000000000000000001D000400000008088100100200001040008100244243000000002002002008000000080000000001000000000080000800020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-5,5,6,6,7,7,7-heptafluoro-3-nitro-hept-3-ene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-5,5,6,6,7,7,7-heptafluoro-3-nitro-3-heptene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-5,5,6,6,7,7,7-heptafluoro-3-nitrohept-3-ene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-5,5,6,6,7,7,7-heptakis(fluoranyl)-3-nitro-hept-3-ene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-5,5,6,6,7,7,7-heptafluoro-3-nitro-hept-3-ene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H6F7NO2/c1-2-4(15(16)17)3-5(8,9)6(10,11)7(12,13)14/h3H,2H2,1H3/b4-3+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 LAUSIHIXQCNLQG-ONEGZZNKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 269.028676 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H6F7NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 269.116862 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(=CC(C(C(F)(F)F)(F)F)(F)F)[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC/C(=C\C(C(C(F)(F)F)(F)F)(F)F)/[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 45.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 269.028676 17 0 0 0 1 1 0 0 1 1