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

C13H14BBrF4O2 — CID 172645227

IUPAC2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(F)c(C(F)(F)F)c(Br)c2)OC1(C)C
InChIInChI=1S/C13H14BBrF4O2/c1-11(2)12(3,4)21-14(20-11)7-5-8(15)10(9(16)6-7)13(17,18)19/h5-6H,1-4H3
InChIKeyULIAQFXPMUPMOJ-UHFFFAOYSA-N
MW368.96 g/mol
LogP3.91
Rot. Bonds1

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

2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 172645227) has the molecular formula C13H14BBrF4O2 and a molecular weight of 368.96 g/mol. Its IUPAC name is 2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID172645227
Molecular FormulaC13H14BBrF4O2
Molecular Weight368.96 g/mol
Exact Mass368.02
IUPAC Name2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(F)c(C(F)(F)F)c(Br)c2)OC1(C)C
InChIInChI=1S/C13H14BBrF4O2/c1-11(2)12(3,4)21-14(20-11)7-5-8(15)10(9(16)6-7)13(17,18)19/h5-6H,1-4H3
InChIKeyULIAQFXPMUPMOJ-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.96
LogP ≤ 53.91
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 2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 172645227) is 2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(F)c(C(F)(F)F)c(Br)c2)OC1(C)C.
What is the InChIKey of 2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ULIAQFXPMUPMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BBrF4O2/c1-11(2)12(3,4)21-14(20-11)7-5-8(15)10(9(16)6-7)13(17,18)19/h5-6H,1-4H3.
What are the key properties of 2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 368.96 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 172645227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).