9528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 9 9 9 8 6 6 6 6 1 1 1 1 1 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 9 10 12 13 11 14 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2 2.366 3.366 7.1962 6.8301 5.8301 4.5981 3.732 5.4641 2.866 6.3301 4.1306 3.3335 5.8626 5.0656 -0.5 0.866 -0.866 -0.5 0.866 -0.866 0 0.5 0.5 0 0 0.9749 0.9749 0.9749 0.9749 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 98.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371806021C0000000000000000000000000000000000000000000000000000000000000001B00000000000000A080120000000004000000000000000000000000000000000000000000000000000200000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,1,1-tris(fluoranyl)-2-[2,2,2-tris(fluoranyl)ethoxy]ethane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KGPPDNUWZNWPSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 182.016634 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H4F6O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 182.064379 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(F)(F)F)OCC(F)(F)F SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(F)(F)F)OCC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 9.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 182.016634 11 0 0 0 0 0 0 0 1 1