N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide

C14H23BFNO3 — CID 171113623

IUPACN-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide
SMILESCC(=O)NCC1CC(=C(F)B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C14H23BFNO3/c1-9(18)17-8-10-6-11(7-10)12(16)15-19-13(2,3)14(4,5)20-15/h10H,6-8H2,1-5H3,(H,17,18)/b12-11-
InChIKeyJJYWMCNUOKLPNO-QXMHVHEDSA-N
MW283.15 g/mol
LogP2.39
Rot. Bonds3

About N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide

N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide (PubChem CID 171113623) has the molecular formula C14H23BFNO3 and a molecular weight of 283.15 g/mol. Its IUPAC name is N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide
PubChem CID171113623
Molecular FormulaC14H23BFNO3
Molecular Weight283.15 g/mol
Exact Mass283.18
IUPAC NameN-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide
SMILESCC(=O)NCC1CC(=C(F)B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C14H23BFNO3/c1-9(18)17-8-10-6-11(7-10)12(16)15-19-13(2,3)14(4,5)20-15/h10H,6-8H2,1-5H3,(H,17,18)/b12-11-
InChIKeyJJYWMCNUOKLPNO-QXMHVHEDSA-N
XLogP2.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.15
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]butanoic acid
CID 171113837
methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate
CID 171113528
2-[[3-(difluoromethyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114559
2-[[3-[(4-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113686
4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid
CID 171112641
3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 171113834
6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one
CID 171113532
2-[fluoro-[4-(2-methylpropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114248
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-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113685
2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine
CID 171113589
2-[fluoro-[4-(2-fluoroethoxy)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112660

Frequently Asked Questions

What is the IUPAC name of N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide?
The IUPAC name of N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide (CID 171113623) is N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide?
The canonical SMILES for N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide is CC(=O)NCC1CC(=C(F)B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide?
The InChIKey is JJYWMCNUOKLPNO-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H23BFNO3/c1-9(18)17-8-10-6-11(7-10)12(16)15-19-13(2,3)14(4,5)20-15/h10H,6-8H2,1-5H3,(H,17,18)/b12-11-.
What are the key properties of N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide?
N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide has a molecular weight of 283.15 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide is sourced from PubChem (CID 171113623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).