ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane

C15H30BF3O2 — CID 143087872

IUPACethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane
SMILESCC.CC(C)(CCCB1OC(C)(C)C(C)(C)O1)C(F)(F)F
InChIInChI=1S/C13H24BF3O2.C2H6/c1-10(2,13(15,16)17)8-7-9-14-18-11(3,4)12(5,6)19-14;1-2/h7-9H2,1-6H3;1-2H3
InChIKeyJDVXBBFKNMZQTJ-UHFFFAOYSA-N
MW310.21 g/mol
LogP5.47
Rot. Bonds4

About ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane

ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane (PubChem CID 143087872) has the molecular formula C15H30BF3O2 and a molecular weight of 310.21 g/mol. Its IUPAC name is ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane
PubChem CID143087872
Molecular FormulaC15H30BF3O2
Molecular Weight310.21 g/mol
Exact Mass310.23
IUPAC Nameethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane
SMILESCC.CC(C)(CCCB1OC(C)(C)C(C)(C)O1)C(F)(F)F
InChIInChI=1S/C13H24BF3O2.C2H6/c1-10(2,13(15,16)17)8-7-9-14-18-11(3,4)12(5,6)19-14;1-2/h7-9H2,1-6H3;1-2H3
InChIKeyJDVXBBFKNMZQTJ-UHFFFAOYSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.21
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane?
The IUPAC name of ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane (CID 143087872) is ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane?
The canonical SMILES for ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane is CC.CC(C)(CCCB1OC(C)(C)C(C)(C)O1)C(F)(F)F.
What is the InChIKey of ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane?
The InChIKey is JDVXBBFKNMZQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BF3O2.C2H6/c1-10(2,13(15,16)17)8-7-9-14-18-11(3,4)12(5,6)19-14;1-2/h7-9H2,1-6H3;1-2H3.
What are the key properties of ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane?
ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane has a molecular weight of 310.21 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 143087872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).