2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

C14H16BF3O3 — CID 142478499

IUPAC2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCC1(C)OB(c2ccccc2C(=O)C(F)(F)F)OC1(C)C
InChIInChI=1S/C14H16BF3O3/c1-12(2)13(3,4)21-15(20-12)10-8-6-5-7-9(10)11(19)14(16,17)18/h5-8H,1-4H3
InChIKeySSXVFJRPXUMPFH-UHFFFAOYSA-N
MW300.09 g/mol
LogP2.73
Rot. Bonds2

About 2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (PubChem CID 142478499) has the molecular formula C14H16BF3O3 and a molecular weight of 300.09 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
PubChem CID142478499
Molecular FormulaC14H16BF3O3
Molecular Weight300.09 g/mol
Exact Mass300.11
IUPAC Name2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCC1(C)OB(c2ccccc2C(=O)C(F)(F)F)OC1(C)C
InChIInChI=1S/C14H16BF3O3/c1-12(2)13(3,4)21-15(20-12)10-8-6-5-7-9(10)11(19)14(16,17)18/h5-8H,1-4H3
InChIKeySSXVFJRPXUMPFH-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoroacetophenone
CID 9905
4,4,4-Trifluoro-1-phenyl-1,3-butanedione
CID 67589
3-Acetylphenylboronic acid
CID 2734310
1-Phenylheptane-1,2-dione
CID 10655805
4-Acetylphenylboronic acid
CID 3702122
2,2-Difluoroacetophenone
CID 273286
2,2,3,3,3-Pentafluoro-1-phenylpropan-1-one
CID 238418
4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione
CID 550193
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutan-1-one
CID 238424
3'-iso-Propyl-2,2,2-trifluoroacetophenone
CID 2759517
1-Phenyl-1,2-octanedione
CID 13780062
4'-Fluorobutyrophenone
CID 68498

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (CID 142478499) is 2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is CC1(C)OB(c2ccccc2C(=O)C(F)(F)F)OC1(C)C.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The InChIKey is SSXVFJRPXUMPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BF3O3/c1-12(2)13(3,4)21-15(20-12)10-8-6-5-7-9(10)11(19)14(16,17)18/h5-8H,1-4H3.
What are the key properties of 2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone has a molecular weight of 300.09 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is sourced from PubChem (CID 142478499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).