59837086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 9 6 7 10 8 11 12 13 14 15 16 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 7 10 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 3.366 2 2.366 3.732 4.5981 5.4641 4.5981 6.3301 2.866 4.5981 5.8626 5.0656 3.9781 4.5981 5.2181 6.0201 6.8671 6.6401 -0.799 -0.433 0.933 0.567 0.067 0.567 -0.933 0.067 0.067 0.687 1.0419 1.0419 -0.933 -1.553 -0.933 -0.4699 -0.243 0.6039 3 5 7 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0602180000000000000000000000000000000000000000000000000000000000000001B00000000000814A080120200000004000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(trifluoromethoxy)butane IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(trifluoromethoxy)butane IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(trifluoromethoxy)butane IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(trifluoromethoxy)butane IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(trifluoromethyloxy)butane IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(trifluoromethoxy)butane InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H9F3O/c1-3-4(2)9-5(6,7)8/h4H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FGXLEBKZQIRSTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 142.06054939 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H9F3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 142.12 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)OC(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)OC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 9.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 142.06054939 9 1 0 1 0 0 0 0 1 -1