2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine

C18H25BFNO3 — CID 171113589

IUPAC2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine
SMILESCc1ccnc(OCC2CC(=C(F)B3OC(C)(C)C(C)(C)O3)C2)c1
InChIInChI=1S/C18H25BFNO3/c1-12-6-7-21-15(8-12)22-11-13-9-14(10-13)16(20)19-23-17(2,3)18(4,5)24-19/h6-8,13H,9-11H2,1-5H3/b16-14-
InChIKeyUEWQONXQPNIZRQ-PEZBUJJGSA-N
MW333.21 g/mol
LogP4.03
Rot. Bonds4

About 2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine

2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine (PubChem CID 171113589) has the molecular formula C18H25BFNO3 and a molecular weight of 333.21 g/mol. Its IUPAC name is 2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine.

Molecular Properties

Compound Name2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine
PubChem CID171113589
Molecular FormulaC18H25BFNO3
Molecular Weight333.21 g/mol
Exact Mass333.19
IUPAC Name2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine
SMILESCc1ccnc(OCC2CC(=C(F)B3OC(C)(C)C(C)(C)O3)C2)c1
InChIInChI=1S/C18H25BFNO3/c1-12-6-7-21-15(8-12)22-11-13-9-14(10-13)16(20)19-23-17(2,3)18(4,5)24-19/h6-8,13H,9-11H2,1-5H3/b16-14-
InChIKeyUEWQONXQPNIZRQ-PEZBUJJGSA-N
XLogP4.03
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[(4-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113686
2-[[3-[(3-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113685
2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride
CID 90156342
N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide
CID 171113623
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-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-1-methylpyrrolo[2,3-b]pyridine
CID 171112749
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112630
2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]butanoic acid
CID 171113837
2-[fluoro-[4-(2-methylpropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114248
3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 171113666

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine?
The IUPAC name of 2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine (CID 171113589) is 2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine.
What is the SMILES notation for 2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine?
The canonical SMILES for 2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine is Cc1ccnc(OCC2CC(=C(F)B3OC(C)(C)C(C)(C)O3)C2)c1.
What is the InChIKey of 2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine?
The InChIKey is UEWQONXQPNIZRQ-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H25BFNO3/c1-12-6-7-21-15(8-12)22-11-13-9-14(10-13)16(20)19-23-17(2,3)18(4,5)24-19/h6-8,13H,9-11H2,1-5H3/b16-14-.
What are the key properties of 2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine?
2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine has a molecular weight of 333.21 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine is sourced from PubChem (CID 171113589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).