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

C20H28BFO4 — CID 171111814

IUPAC2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol
SMILESCC1(C)OB(C(F)=Cc2ccccc2OC2CCCCC2O)OC1(C)C
InChIInChI=1S/C20H28BFO4/c1-19(2)20(3,4)26-21(25-19)18(22)13-14-9-5-7-11-16(14)24-17-12-8-6-10-15(17)23/h5,7,9,11,13,15,17,23H,6,8,10,12H2,1-4H3
InChIKeyHKTQGYNXTDBKQS-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.31
Rot. Bonds4

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

2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol (PubChem CID 171111814) has the molecular formula C20H28BFO4 and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol
PubChem CID171111814
Molecular FormulaC20H28BFO4
Molecular Weight362.25 g/mol
Exact Mass362.21
IUPAC Name2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol
SMILESCC1(C)OB(C(F)=Cc2ccccc2OC2CCCCC2O)OC1(C)C
InChIInChI=1S/C20H28BFO4/c1-19(2)20(3,4)26-21(25-19)18(22)13-14-9-5-7-11-16(14)24-17-12-8-6-10-15(17)23/h5,7,9,11,13,15,17,23H,6,8,10,12H2,1-4H3
InChIKeyHKTQGYNXTDBKQS-UHFFFAOYSA-N
XLogP4.31
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.31
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

1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol
CID 171111817
trans-(1R,2R)-2-[2-[(1S,2S)-2-hydroxycyclohexyl]oxyphenoxy]cyclohexan-1-ol
CID 139056269
2-[1-fluoro-2-[2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111428
2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
CID 171111138
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
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
2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163320993
trans-(1S,2S)-2-(2-ethylphenoxy)cyclohexan-1-ol
CID 102732480
2-(2-bromophenoxy)cyclooctan-1-ol
CID 22247716
2-[2-[2-(2-cyclopropylethynyl)-5-fluorophenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111093
2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110145

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol?
The IUPAC name of 2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol (CID 171111814) is 2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol.
What is the SMILES notation for 2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol?
The canonical SMILES for 2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol is CC1(C)OB(C(F)=Cc2ccccc2OC2CCCCC2O)OC1(C)C.
What is the InChIKey of 2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol?
The InChIKey is HKTQGYNXTDBKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BFO4/c1-19(2)20(3,4)26-21(25-19)18(22)13-14-9-5-7-11-16(14)24-17-12-8-6-10-15(17)23/h5,7,9,11,13,15,17,23H,6,8,10,12H2,1-4H3.
What are the key properties of 2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol?
2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol has a molecular weight of 362.25 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol is sourced from PubChem (CID 171111814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).