1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol

C21H30BFO4 — CID 171111817

IUPAC1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol
SMILESCC1(C)OB(C(F)=Cc2ccccc2OCC2(O)CCCCC2)OC1(C)C
InChIInChI=1S/C21H30BFO4/c1-19(2)20(3,4)27-22(26-19)18(23)14-16-10-6-7-11-17(16)25-15-21(24)12-8-5-9-13-21/h6-7,10-11,14,24H,5,8-9,12-13,15H2,1-4H3
InChIKeyINYRTSHHEDXHIQ-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.70
Rot. Bonds5

About 1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol

1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol (PubChem CID 171111817) has the molecular formula C21H30BFO4 and a molecular weight of 376.28 g/mol. Its IUPAC name is 1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol
PubChem CID171111817
Molecular FormulaC21H30BFO4
Molecular Weight376.28 g/mol
Exact Mass376.22
IUPAC Name1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol
SMILESCC1(C)OB(C(F)=Cc2ccccc2OCC2(O)CCCCC2)OC1(C)C
InChIInChI=1S/C21H30BFO4/c1-19(2)20(3,4)27-22(26-19)18(23)14-16-10-6-7-11-17(16)25-15-21(24)12-8-5-9-13-21/h6-7,10-11,14,24H,5,8-9,12-13,15H2,1-4H3
InChIKeyINYRTSHHEDXHIQ-UHFFFAOYSA-N
XLogP4.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol
CID 171111814
2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
CID 171111138
1-[[2-(trifluoromethyl)phenoxy]methyl]cyclohexan-1-ol
CID 65213996
2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163320993
2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109661
1-[(2-propan-2-ylphenoxy)methyl]cyclopentan-1-ol
CID 65213064
2-[2-(2-chloro-4-fluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109668
2-[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetohydrazide
CID 170815255
1-[(2-phenylphenoxy)methyl]cyclopentan-1-ol
CID 65212411
2-[(1-hydroxycyclohexyl)methoxy]benzamide
CID 65213697
2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109765

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol (CID 171111817) is 1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol is CC1(C)OB(C(F)=Cc2ccccc2OCC2(O)CCCCC2)OC1(C)C.
What is the InChIKey of 1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol?
The InChIKey is INYRTSHHEDXHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BFO4/c1-19(2)20(3,4)27-22(26-19)18(23)14-16-10-6-7-11-17(16)25-15-21(24)12-8-5-9-13-21/h6-7,10-11,14,24H,5,8-9,12-13,15H2,1-4H3.
What are the key properties of 1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol?
1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol has a molecular weight of 376.28 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol is sourced from PubChem (CID 171111817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).