2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H30BFO3 — CID 171114219

IUPAC2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CCC(CC3CCOC3)CC2)OC1(C)C
InChIInChI=1S/C18H30BFO3/c1-17(2)18(3,4)23-19(22-17)16(20)15-7-5-13(6-8-15)11-14-9-10-21-12-14/h13-14H,5-12H2,1-4H3/b16-15-
InChIKeyARUQINVBYQILHT-NXVVXOECSA-N
MW324.25 g/mol
LogP4.46
Rot. Bonds3

About 2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171114219) has the molecular formula C18H30BFO3 and a molecular weight of 324.25 g/mol. Its IUPAC name is 2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171114219
Molecular FormulaC18H30BFO3
Molecular Weight324.25 g/mol
Exact Mass324.23
IUPAC Name2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CCC(CC3CCOC3)CC2)OC1(C)C
InChIInChI=1S/C18H30BFO3/c1-17(2)18(3,4)23-19(22-17)16(20)15-7-5-13(6-8-15)11-14-9-10-21-12-14/h13-14H,5-12H2,1-4H3/b16-15-
InChIKeyARUQINVBYQILHT-NXVVXOECSA-N
XLogP4.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate
CID 171113528
2-[[2-(cyclopropylmethyl)cyclopentylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114503
N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide
CID 171113623
[2-methyl-4-(oxolan-3-ylmethyl)pyrrolidin-2-yl]methanol
CID 117270395
2-[fluoro-(4-methyloxolan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114266
2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol
CID 171113533
2-[(5,5-difluoro-2-bicyclo[4.2.0]octanylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113323
2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]butanoic acid
CID 171113837
2-[[3-[(4-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113686
2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptane-6-carboxylic acid
CID 171113403
2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine
CID 171113589
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(1-phenylethyl)piperidine
CID 171114588

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171114219) is 2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C2CCC(CC3CCOC3)CC2)OC1(C)C.
What is the InChIKey of 2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ARUQINVBYQILHT-NXVVXOECSA-N. The full InChI is InChI=1S/C18H30BFO3/c1-17(2)18(3,4)23-19(22-17)16(20)15-7-5-13(6-8-15)11-14-9-10-21-12-14/h13-14H,5-12H2,1-4H3/b16-15-.
What are the key properties of 2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 324.25 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-[4-(oxolan-3-ylmethyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171114219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).