2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane

C14H20BFO3 — CID 143501335

IUPAC2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane
SMILESCC.CC1(C)COB(c2ccc(F)cc2C=O)OC1
InChIInChI=1S/C12H14BFO3.C2H6/c1-12(2)7-16-13(17-8-12)11-4-3-10(14)5-9(11)6-15;1-2/h3-6H,7-8H2,1-2H3;1-2H3
InChIKeyRXZPGMHBUGTYIW-UHFFFAOYSA-N
MW266.12 g/mol
LogP2.43
Rot. Bonds2

About 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane

2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane (PubChem CID 143501335) has the molecular formula C14H20BFO3 and a molecular weight of 266.12 g/mol. Its IUPAC name is 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane.

Molecular Properties

Compound Name2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane
PubChem CID143501335
Molecular FormulaC14H20BFO3
Molecular Weight266.12 g/mol
Exact Mass266.15
IUPAC Name2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane
SMILESCC.CC1(C)COB(c2ccc(F)cc2C=O)OC1
InChIInChI=1S/C12H14BFO3.C2H6/c1-12(2)7-16-13(17-8-12)11-4-3-10(14)5-9(11)6-15;1-2/h3-6H,7-8H2,1-2H3;1-2H3
InChIKeyRXZPGMHBUGTYIW-UHFFFAOYSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane?
The IUPAC name of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane (CID 143501335) is 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane.
What is the SMILES notation for 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane?
The canonical SMILES for 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane is CC.CC1(C)COB(c2ccc(F)cc2C=O)OC1.
What is the InChIKey of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane?
The InChIKey is RXZPGMHBUGTYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BFO3.C2H6/c1-12(2)7-16-13(17-8-12)11-4-3-10(14)5-9(11)6-15;1-2/h3-6H,7-8H2,1-2H3;1-2H3.
What are the key properties of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane?
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane has a molecular weight of 266.12 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluorobenzaldehyde;ethane is sourced from PubChem (CID 143501335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).