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

C25H32BF3O2 — CID 154720085

IUPAC2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H32BF3O2/c1-22(2,3)16-21(26-30-23(4,5)24(6,7)31-26)19-10-8-17(9-11-19)18-12-14-20(15-13-18)25(27,28)29/h8-15,21H,16H2,1-7H3
InChIKeyFCCFZOSPCXQDEZ-UHFFFAOYSA-N
MW432.34 g/mol
LogP7.52
Rot. Bonds4

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

2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154720085) has the molecular formula C25H32BF3O2 and a molecular weight of 432.34 g/mol. Its IUPAC name is 2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID154720085
Molecular FormulaC25H32BF3O2
Molecular Weight432.34 g/mol
Exact Mass432.24
IUPAC Name2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H32BF3O2/c1-22(2,3)16-21(26-30-23(4,5)24(6,7)31-26)19-10-8-17(9-11-19)18-12-14-20(15-13-18)25(27,28)29/h8-15,21H,16H2,1-7H3
InChIKeyFCCFZOSPCXQDEZ-UHFFFAOYSA-N
XLogP7.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.34
LogP ≤ 57.52
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-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154720085) is 2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is FCCFZOSPCXQDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BF3O2/c1-22(2,3)16-21(26-30-23(4,5)24(6,7)31-26)19-10-8-17(9-11-19)18-12-14-20(15-13-18)25(27,28)29/h8-15,21H,16H2,1-7H3.
What are the key properties of 2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 432.34 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154720085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).