3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane

C14H21BF2O3 — CID 143678827

IUPAC3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane
SMILESCC.CC1(C)OB(c2c(F)cc(O)cc2F)OC1(C)C
InChIInChI=1S/C12H15BF2O3.C2H6/c1-11(2)12(3,4)18-13(17-11)10-8(14)5-7(16)6-9(10)15;1-2/h5-6,16H,1-4H3;1-2H3
InChIKeyPADJYHYPUJGNDQ-UHFFFAOYSA-N
MW286.13 g/mol
LogP3.00
Rot. Bonds1

About 3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane

3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane (PubChem CID 143678827) has the molecular formula C14H21BF2O3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane.

Molecular Properties

Compound Name3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane
PubChem CID143678827
Molecular FormulaC14H21BF2O3
Molecular Weight286.13 g/mol
Exact Mass286.16
IUPAC Name3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane
SMILESCC.CC1(C)OB(c2c(F)cc(O)cc2F)OC1(C)C
InChIInChI=1S/C12H15BF2O3.C2H6/c1-11(2)12(3,4)18-13(17-11)10-8(14)5-7(16)6-9(10)15;1-2/h5-6,16H,1-4H3;1-2H3
InChIKeyPADJYHYPUJGNDQ-UHFFFAOYSA-N
XLogP3.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-2-ol
CID 70655093
2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043190
2-(2-fluoro-4,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 106880222
2-[2-tert-butyl-4,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172522397
4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol
CID 70654776
3,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 162467123
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
2-(4-bromo-2-fluoro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895573
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
N-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-fluoroprop-2-enamide
CID 175400347
2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66652582
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane?
The IUPAC name of 3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane (CID 143678827) is 3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane.
What is the SMILES notation for 3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane?
The canonical SMILES for 3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane is CC.CC1(C)OB(c2c(F)cc(O)cc2F)OC1(C)C.
What is the InChIKey of 3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane?
The InChIKey is PADJYHYPUJGNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF2O3.C2H6/c1-11(2)12(3,4)18-13(17-11)10-8(14)5-7(16)6-9(10)15;1-2/h5-6,16H,1-4H3;1-2H3.
What are the key properties of 3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane?
3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane has a molecular weight of 286.13 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane is sourced from PubChem (CID 143678827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).