4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane

C16H22BF3O2 — CID 162685531

IUPAC4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane
SMILESCCC1(C)OB(c2ccc(C(C)C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C16H22BF3O2/c1-6-15(5)14(3,4)21-17(22-15)13-9-7-12(8-10-13)11(2)16(18,19)20/h7-11H,6H2,1-5H3
InChIKeyJUOWKPMXKSZWKH-UHFFFAOYSA-N
MW314.16 g/mol
LogP4.04
Rot. Bonds3

About 4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane

4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 162685531) has the molecular formula C16H22BF3O2 and a molecular weight of 314.16 g/mol. Its IUPAC name is 4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID162685531
Molecular FormulaC16H22BF3O2
Molecular Weight314.16 g/mol
Exact Mass314.17
IUPAC Name4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane
SMILESCCC1(C)OB(c2ccc(C(C)C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C16H22BF3O2/c1-6-15(5)14(3,4)21-17(22-15)13-9-7-12(8-10-13)11(2)16(18,19)20/h7-11H,6H2,1-5H3
InChIKeyJUOWKPMXKSZWKH-UHFFFAOYSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 163932878
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole
CID 174032713
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
(4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide
CID 153425139
(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 99773336
2-[4-(1-isocyanoethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123638678
4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane
CID 145112478
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
(2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide
CID 67298367
(S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide
CID 142754376
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164531176

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane (CID 162685531) is 4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane is CCC1(C)OB(c2ccc(C(C)C(F)(F)F)cc2)OC1(C)C.
What is the InChIKey of 4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is JUOWKPMXKSZWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BF3O2/c1-6-15(5)14(3,4)21-17(22-15)13-9-7-12(8-10-13)11(2)16(18,19)20/h7-11H,6H2,1-5H3.
What are the key properties of 4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane?
4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 314.16 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162685531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).