2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H18BF3O3 — CID 22240303

IUPAC2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H18BF3O3/c1-12(2)13(3,4)21-15(20-12)10-6-9(14(16,17)18)7-11(8-10)19-5/h6-8H,1-5H3
InChIKeyYLEULUGDUPXKBN-UHFFFAOYSA-N
MW302.10 g/mol
LogP3.01
Rot. Bonds2

About 2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 22240303) has the molecular formula C14H18BF3O3 and a molecular weight of 302.10 g/mol. Its IUPAC name is 2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID22240303
Molecular FormulaC14H18BF3O3
Molecular Weight302.10 g/mol
Exact Mass302.13
IUPAC Name2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H18BF3O3/c1-12(2)13(3,4)21-15(20-12)10-6-9(14(16,17)18)7-11(8-10)19-5/h6-8H,1-5H3
InChIKeyYLEULUGDUPXKBN-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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 2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 22240303) is 2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YLEULUGDUPXKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF3O3/c1-12(2)13(3,4)21-15(20-12)10-6-9(14(16,17)18)7-11(8-10)19-5/h6-8H,1-5H3.
What are the key properties of 2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 302.10 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 22240303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).