2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride

C42H51B2F7O9 — CID 160820722

IUPAC2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride
SMILESC.C1CCOC1.CCOCOCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1B1OC(C)(C)C(C)(C)O1.F.OB1OCc2cc(Oc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C23H28BF3O5.C14H10BF3O3.C4H8O.CH4.FH/c1-6-28-15-29-14-16-13-19(30-18-9-7-17(8-10-18)23(25,26)27)11-12-20(16)24-31-21(2,3)22(4,5)32-24;16-14(17,18)10-1-3-11(4-2-10)21-12-5-6-13-9(7-12)8-20-15(13)19;1-2-4-5-3-1;;/h7-13H,6,14-15H2,1-5H3;1-7,19H,8H2;1-4H2;1H4;1H
InChIKeySFMYBLRTGOAMLH-UHFFFAOYSA-N
MW854.47 g/mol
LogP9.61
Rot. Bonds10

About 2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride

2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride (PubChem CID 160820722) has the molecular formula C42H51B2F7O9 and a molecular weight of 854.47 g/mol. Its IUPAC name is 2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride.

Molecular Properties

Compound Name2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride
PubChem CID160820722
Molecular FormulaC42H51B2F7O9
Molecular Weight854.47 g/mol
Exact Mass854.36
IUPAC Name2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride
SMILESC.C1CCOC1.CCOCOCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1B1OC(C)(C)C(C)(C)O1.F.OB1OCc2cc(Oc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C23H28BF3O5.C14H10BF3O3.C4H8O.CH4.FH/c1-6-28-15-29-14-16-13-19(30-18-9-7-17(8-10-18)23(25,26)27)11-12-20(16)24-31-21(2,3)22(4,5)32-24;16-14(17,18)10-1-3-11(4-2-10)21-12-5-6-13-9(7-12)8-20-15(13)19;1-2-4-5-3-1;;/h7-13H,6,14-15H2,1-5H3;1-7,19H,8H2;1-4H2;1H4;1H
InChIKeySFMYBLRTGOAMLH-UHFFFAOYSA-N
XLogP9.61
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.47
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride with MolForge

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Related Compounds

1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157167955
5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
CID 44591599
1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole
CID 159129382
N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide
CID 69497501
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
CID 25010450
ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate
CID 67568864
4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline
CID 162618392
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
CID 162372196
[2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole
CID 158117231
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142412838

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride?
The IUPAC name of 2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride (CID 160820722) is 2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride.
What is the SMILES notation for 2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride?
The canonical SMILES for 2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride is C.C1CCOC1.CCOCOCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1B1OC(C)(C)C(C)(C)O1.F.OB1OCc2cc(Oc3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride?
The InChIKey is SFMYBLRTGOAMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BF3O5.C14H10BF3O3.C4H8O.CH4.FH/c1-6-28-15-29-14-16-13-19(30-18-9-7-17(8-10-18)23(25,26)27)11-12-20(16)24-31-21(2,3)22(4,5)32-24;16-14(17,18)10-1-3-11(4-2-10)21-12-5-6-13-9(7-12)8-20-15(13)19;1-2-4-5-3-1;;/h7-13H,6,14-15H2,1-5H3;1-7,19H,8H2;1-4H2;1H4;1H.
What are the key properties of 2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride?
2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride has a molecular weight of 854.47 g/mol, XLogP of 9.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride is sourced from PubChem (CID 160820722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).