3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol

C19H30BFO3 — CID 171113382

IUPAC3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H30BFO3/c1-12(15(21)20-23-16(2,3)17(4,5)24-20)18-7-13-6-14(8-18)10-19(22,9-13)11-18/h13-14,22H,6-11H2,1-5H3
InChIKeyOQMXMAKWWWBURP-UHFFFAOYSA-N
MW336.26 g/mol
LogP4.19
Rot. Bonds2

About 3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol

3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol (PubChem CID 171113382) has the molecular formula C19H30BFO3 and a molecular weight of 336.26 g/mol. Its IUPAC name is 3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol.

Molecular Properties

Compound Name3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol
PubChem CID171113382
Molecular FormulaC19H30BFO3
Molecular Weight336.26 g/mol
Exact Mass336.23
IUPAC Name3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H30BFO3/c1-12(15(21)20-23-16(2,3)17(4,5)24-20)18-7-13-6-14(8-18)10-19(22,9-13)11-18/h13-14,22H,6-11H2,1-5H3
InChIKeyOQMXMAKWWWBURP-UHFFFAOYSA-N
XLogP4.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 54.19
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-[2-(1-Adamantyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113335

Frequently Asked Questions

What is the IUPAC name of 3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol?
The IUPAC name of 3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol (CID 171113382) is 3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol.
What is the SMILES notation for 3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol?
The canonical SMILES for 3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol is CC(=C(F)B1OC(C)(C)C(C)(C)O1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol?
The InChIKey is OQMXMAKWWWBURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BFO3/c1-12(15(21)20-23-16(2,3)17(4,5)24-20)18-7-13-6-14(8-18)10-19(22,9-13)11-18/h13-14,22H,6-11H2,1-5H3.
What are the key properties of 3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol?
3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol has a molecular weight of 336.26 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]adamantan-1-ol is sourced from PubChem (CID 171113382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).