4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

C14H18BF3O3 — CID 46738019

IUPAC4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCc1cc(OC(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BF3O3/c1-9-8-10(19-14(16,17)18)6-7-11(9)15-20-12(2,3)13(4,5)21-15/h6-8H,1-5H3
InChIKeyQLTJUMXQHFQRIV-UHFFFAOYSA-N
MW302.10 g/mol
LogP3.19
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane (PubChem CID 46738019) has the molecular formula C14H18BF3O3 and a molecular weight of 302.10 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
PubChem CID46738019
Molecular FormulaC14H18BF3O3
Molecular Weight302.10 g/mol
Exact Mass302.13
IUPAC Name4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
SMILESCc1cc(OC(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BF3O3/c1-9-8-10(19-14(16,17)18)6-7-11(9)15-20-12(2,3)13(4,5)21-15/h6-8H,1-5H3
InChIKeyQLTJUMXQHFQRIV-UHFFFAOYSA-N
XLogP3.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.10
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane (CID 46738019) is 4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane is Cc1cc(OC(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
The InChIKey is QLTJUMXQHFQRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF3O3/c1-9-8-10(19-14(16,17)18)6-7-11(9)15-20-12(2,3)13(4,5)21-15/h6-8H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane has a molecular weight of 302.10 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 46738019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).