2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol

C14H22BFO3 — CID 171113533

IUPAC2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol
SMILESCC1(C)OB(C(F)=C2CC3(C2)CC(O)C3)OC1(C)C
InChIInChI=1S/C14H22BFO3/c1-12(2)13(3,4)19-15(18-12)11(16)9-5-14(6-9)7-10(17)8-14/h10,17H,5-8H2,1-4H3/b11-9-
InChIKeyQYGWYHCSCPNOEI-LUAWRHEFSA-N
MW268.14 g/mol
LogP2.78
Rot. Bonds1

About 2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol

2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol (PubChem CID 171113533) has the molecular formula C14H22BFO3 and a molecular weight of 268.14 g/mol. Its IUPAC name is 2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol.

Molecular Properties

Compound Name2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol
PubChem CID171113533
Molecular FormulaC14H22BFO3
Molecular Weight268.14 g/mol
Exact Mass268.16
IUPAC Name2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol
SMILESCC1(C)OB(C(F)=C2CC3(C2)CC(O)C3)OC1(C)C
InChIInChI=1S/C14H22BFO3/c1-12(2)13(3,4)19-15(18-12)11(16)9-5-14(6-9)7-10(17)8-14/h10,17H,5-8H2,1-4H3/b11-9-
InChIKeyQYGWYHCSCPNOEI-LUAWRHEFSA-N
XLogP2.78
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 52.78
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-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptane-6-carboxylic acid
CID 171113403
6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one
CID 171113532
2-[[3-(difluoromethyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114559
2-[(4,4-difluorocyclohexylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114561
2-[fluoro-[4-(2-methylpropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114248
4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid
CID 171112641
2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]butanoic acid
CID 171113837
9-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-oxa-2-thiaspiro[4.5]decane
CID 171113626
2-[fluoro-[4-(2-fluoroethoxy)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112660
N-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methyl]acetamide
CID 171113623
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
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-propylpiperidine
CID 171112005

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol?
The IUPAC name of 2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol (CID 171113533) is 2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol.
What is the SMILES notation for 2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol?
The canonical SMILES for 2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol is CC1(C)OB(C(F)=C2CC3(C2)CC(O)C3)OC1(C)C.
What is the InChIKey of 2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol?
The InChIKey is QYGWYHCSCPNOEI-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H22BFO3/c1-12(2)13(3,4)19-15(18-12)11(16)9-5-14(6-9)7-10(17)8-14/h10,17H,5-8H2,1-4H3/b11-9-.
What are the key properties of 2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol?
2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol has a molecular weight of 268.14 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol is sourced from PubChem (CID 171113533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).