57251306 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 7 7 8 8 9 9 9 6 7 8 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 6 1 5 8 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 4.5981 2.866 6.3301 2.866 3.732 4.5981 3.732 5.4641 2 3.732 5.135 3.9441 4.3426 5.0656 5.8626 1.69 1.4631 2.31 1.5 -1.5 0.5 0.5 0 0.5 -1 0 -0 0.62 0.81 -1.5826 -0.8923 -0.4749 -0.4749 0.5369 -0.31 -0.5369 3 3 5 6 7 1 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 69.2 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 00000371C0602180000000000000000000000000000000000000000000000000000000000000001B00000000000814A080020200000004000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,4-trifluoro-3-methoxy-butane IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,4-trifluoro-3-methoxybutane IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,4-trifluoro-3-methoxybutane IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,4-trifluoro-3-methoxybutane IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,4-tris(fluoranyl)-3-methoxy-butane IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2,4-trifluoro-3-methoxy-butane InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H9F3O/c1-9-5(3-7)4(8)2-6/h4-5H,2-3H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UBLXIEVXWWKCNI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 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 COC(CF)C(CF)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(CF)C(CF)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 2 0 2 0 0 0 0 1 -1