2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane

C107H166B7F7O28 — CID 162108586

IUPAC2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane
SMILESC.C.C.C.C.CC(C)OB(OC(C)C)c1ccc(F)cc1COC1CCCCO1.CCOC(C)OCc1cc(F)ccc1B1OCC(C)(C)CO1.CCOC(C)OCc1cc(F)ccc1B1OCCCCO1.COB(O)c1ccc(F)cc1COC1CCCCO1.COB(OC)c1ccc(F)cc1COC1CCCCO1.Fc1ccc(B2OCCO2)c(COC2CCCCO2)c1.OB(O)c1ccc(F)cc1COC1CCCCO1
InChIInChI=1S/C18H28BFO4.C16H24BFO4.C15H22BFO4.C14H18BFO4.C14H20BFO4.C13H18BFO4.C12H16BFO4.5CH4/c1-13(2)23-19(24-14(3)4)17-9-8-16(20)11-15(17)12-22-18-7-5-6-10-21-18;1-5-19-12(2)20-9-13-8-14(18)6-7-15(13)17-21-10-16(3,4)11-22-17;1-3-18-12(2)19-11-13-10-14(17)6-7-15(13)16-20-8-4-5-9-21-16;16-12-4-5-13(15-19-7-8-20-15)11(9-12)10-18-14-3-1-2-6-17-14;1-17-15(18-2)13-7-6-12(16)9-11(13)10-20-14-5-3-4-8-19-14;1-17-14(16)12-6-5-11(15)8-10(12)9-19-13-4-2-3-7-18-13;14-10-4-5-11(13(15)16)9(7-10)8-18-12-3-1-2-6-17-12;;;;;/h8-9,11,13-14,18H,5-7,10,12H2,1-4H3;6-8,12H,5,9-11H2,1-4H3;6-7,10,12H,3-5,8-9,11H2,1-2H3;4-5,9,14H,1-3,6-8,10H2;6-7,9,14H,3-5,8,10H2,1-2H3;5-6,8,13,16H,2-4,7,9H2,1H3;4-5,7,12,15-16H,1-3,6,8H2;5*1H4
InChIKeyZFVMPCBVQBMIBA-UHFFFAOYSA-N
MW2109.15 g/mol
LogP16.55
Rot. Bonds39

About 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane

2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane (PubChem CID 162108586) has the molecular formula C107H166B7F7O28 and a molecular weight of 2109.15 g/mol. Its IUPAC name is 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane.

Molecular Properties

Compound Name2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane
PubChem CID162108586
Molecular FormulaC107H166B7F7O28
Molecular Weight2109.15 g/mol
Exact Mass2109.21
IUPAC Name2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane
SMILESC.C.C.C.C.CC(C)OB(OC(C)C)c1ccc(F)cc1COC1CCCCO1.CCOC(C)OCc1cc(F)ccc1B1OCC(C)(C)CO1.CCOC(C)OCc1cc(F)ccc1B1OCCCCO1.COB(O)c1ccc(F)cc1COC1CCCCO1.COB(OC)c1ccc(F)cc1COC1CCCCO1.Fc1ccc(B2OCCO2)c(COC2CCCCO2)c1.OB(O)c1ccc(F)cc1COC1CCCCO1
InChIInChI=1S/C18H28BFO4.C16H24BFO4.C15H22BFO4.C14H18BFO4.C14H20BFO4.C13H18BFO4.C12H16BFO4.5CH4/c1-13(2)23-19(24-14(3)4)17-9-8-16(20)11-15(17)12-22-18-7-5-6-10-21-18;1-5-19-12(2)20-9-13-8-14(18)6-7-15(13)17-21-10-16(3,4)11-22-17;1-3-18-12(2)19-11-13-10-14(17)6-7-15(13)16-20-8-4-5-9-21-16;16-12-4-5-13(15-19-7-8-20-15)11(9-12)10-18-14-3-1-2-6-17-14;1-17-15(18-2)13-7-6-12(16)9-11(13)10-20-14-5-3-4-8-19-14;1-17-14(16)12-6-5-11(15)8-10(12)9-19-13-4-2-3-7-18-13;14-10-4-5-11(13(15)16)9(7-10)8-18-12-3-1-2-6-17-12;;;;;/h8-9,11,13-14,18H,5-7,10,12H2,1-4H3;6-8,12H,5,9-11H2,1-4H3;6-7,10,12H,3-5,8-9,11H2,1-2H3;4-5,9,14H,1-3,6-8,10H2;6-7,9,14H,3-5,8,10H2,1-2H3;5-6,8,13,16H,2-4,7,9H2,1H3;4-5,7,12,15-16H,1-3,6,8H2;5*1H4
InChIKeyZFVMPCBVQBMIBA-UHFFFAOYSA-N
XLogP16.55
TPSA291.44 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds39
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002109.15
LogP ≤ 516.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane?
The IUPAC name of 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane (CID 162108586) is 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane.
What is the SMILES notation for 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane?
The canonical SMILES for 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane is C.C.C.C.C.CC(C)OB(OC(C)C)c1ccc(F)cc1COC1CCCCO1.CCOC(C)OCc1cc(F)ccc1B1OCC(C)(C)CO1.CCOC(C)OCc1cc(F)ccc1B1OCCCCO1.COB(O)c1ccc(F)cc1COC1CCCCO1.COB(OC)c1ccc(F)cc1COC1CCCCO1.Fc1ccc(B2OCCO2)c(COC2CCCCO2)c1.OB(O)c1ccc(F)cc1COC1CCCCO1.
What is the InChIKey of 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane?
The InChIKey is ZFVMPCBVQBMIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BFO4.C16H24BFO4.C15H22BFO4.C14H18BFO4.C14H20BFO4.C13H18BFO4.C12H16BFO4.5CH4/c1-13(2)23-19(24-14(3)4)17-9-8-16(20)11-15(17)12-22-18-7-5-6-10-21-18;1-5-19-12(2)20-9-13-8-14(18)6-7-15(13)17-21-10-16(3,4)11-22-17;1-3-18-12(2)19-11-13-10-14(17)6-7-15(13)16-20-8-4-5-9-21-16;16-12-4-5-13(15-19-7-8-20-15)11(9-12)10-18-14-3-1-2-6-17-14;1-17-15(18-2)13-7-6-12(16)9-11(13)10-20-14-5-3-4-8-19-14;1-17-14(16)12-6-5-11(15)8-10(12)9-19-13-4-2-3-7-18-13;14-10-4-5-11(13(15)16)9(7-10)8-18-12-3-1-2-6-17-12;;;;;/h8-9,11,13-14,18H,5-7,10,12H2,1-4H3;6-8,12H,5,9-11H2,1-4H3;6-7,10,12H,3-5,8-9,11H2,1-2H3;4-5,9,14H,1-3,6-8,10H2;6-7,9,14H,3-5,8,10H2,1-2H3;5-6,8,13,16H,2-4,7,9H2,1H3;4-5,7,12,15-16H,1-3,6,8H2;5*1H4.
What are the key properties of 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane?
2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane has a molecular weight of 2109.15 g/mol, XLogP of 16.55, 39 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane is sourced from PubChem (CID 162108586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).