57070526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 9 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 6 7 8 5 10 6 7 11 8 12 9 13 14 15 16 17 18 19 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 7 11 3 1 6 1 5 8 12 3 1 7 2 5 9 13 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 4.5981 2 6.3301 3.732 3.732 4.5981 2.866 5.4641 2.866 2.866 4.269 5.135 2.866 5.0656 5.8626 3.486 2.866 2.246 2.556 2.3291 3.176 1.5 -0 0.5 -1 0 0.5 0.5 0 1.5 -1.5 -0.31 0.81 -0.12 -0.4749 -0.4749 1.5 2.12 1.5 -0.9631 -1.81 -2.0369 3 3 3 5 6 7 4 1 2 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 89.1 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0602180000000000000000000000000000000000000000000000000000000000000001B00000000000814A080020200000004000000000000000000000000000000000000000000020000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,4-trifluoro-3-methoxy-pentane IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,4-trifluoro-3-methoxypentane IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,4-trifluoro-3-methoxypentane IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,4-trifluoro-3-methoxypentane IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,4-tris(fluoranyl)-3-methoxy-pentane IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,4-trifluoro-3-methoxy-pentane InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H11F3O/c1-4(8)6(10-2)5(9)3-7/h4-6H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PDWFEVWEZNINOH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 156.07619946 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H11F3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 156.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(C(CF)F)OC)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(C(CF)F)OC)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 2021.05.07 156.07619946 10 3 0 3 0 0 0 0 1 -1