2782408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 9 9 9 9 9 9 9 9 9 9 8 6 6 6 6 6 6 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 16 14 16 16 17 17 17 18 18 18 19 19 19 15 15 17 18 16 19 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.3057 6.0378 5.0378 2.0737 2 3.4397 2.8057 2.4397 3.6477 7.2698 6.9038 5.9038 4.6717 3.8057 4.6717 5.5378 2.9397 3.3057 6.4038 -1.0859 0.6462 -1.0859 -1.2199 -0.3778 -1.5859 1.5122 0.1462 1.5859 -1.2199 0.1462 -1.5859 1.2801 -0.2199 0.2801 -0.2199 -0.7199 0.6462 -0.7199 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 342 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371006021C0000000000000000000000000000000000000000000000000000000000000000B00000000000C040080100000000000000800801000000000000000000000010000000000020000000000000000000000000000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)-3-pentanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,2,2,4,5,5,5-nonakis(fluoranyl)-4-(trifluoromethyl)pentan-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RMLFHPWPTXWZNJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.9757526 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6F12O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.04 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.9757526 19 0 0 0 0 0 0 0 1 -1