2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H26BF3O2 — CID 169250167

IUPAC2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(C(C)(C)C(F)(F)F)c(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BF3O2/c1-11-10-14(19-23-16(5,6)17(7,8)24-19)12(2)9-13(11)15(3,4)18(20,21)22/h9-10H,1-8H3
InChIKeyXFWSJJZKHIINGP-UHFFFAOYSA-N
MW342.21 g/mol
LogP4.44
Rot. Bonds2

About 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169250167) has the molecular formula C18H26BF3O2 and a molecular weight of 342.21 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169250167
Molecular FormulaC18H26BF3O2
Molecular Weight342.21 g/mol
Exact Mass342.20
IUPAC Name2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(C(C)(C)C(F)(F)F)c(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BF3O2/c1-11-10-14(19-23-16(5,6)17(7,8)24-19)12(2)9-13(11)15(3,4)18(20,21)22/h9-10H,1-8H3
InChIKeyXFWSJJZKHIINGP-UHFFFAOYSA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 54.44
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-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169250167) is 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(C(C)(C)C(F)(F)F)c(C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XFWSJJZKHIINGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BF3O2/c1-11-10-14(19-23-16(5,6)17(7,8)24-19)12(2)9-13(11)15(3,4)18(20,21)22/h9-10H,1-8H3.
What are the key properties of 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 342.21 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169250167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).