5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

C14H19BF2O4 — CID 171778050

IUPAC5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCc1cc(OC(F)F)cc(O)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H19BF2O4/c1-8-6-9(19-12(16)17)7-10(18)11(8)15-20-13(2,3)14(4,5)21-15/h6-7,12,18H,1-5H3
InChIKeyQDTHZMIWCKGSSX-UHFFFAOYSA-N
MW300.11 g/mol
LogP2.60
Rot. Bonds3

About 5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (PubChem CID 171778050) has the molecular formula C14H19BF2O4 and a molecular weight of 300.11 g/mol. Its IUPAC name is 5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.

Molecular Properties

Compound Name5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
PubChem CID171778050
Molecular FormulaC14H19BF2O4
Molecular Weight300.11 g/mol
Exact Mass300.13
IUPAC Name5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCc1cc(OC(F)F)cc(O)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H19BF2O4/c1-8-6-9(19-12(16)17)7-10(18)11(8)15-20-13(2,3)14(4,5)21-15/h6-7,12,18H,1-5H3
InChIKeyQDTHZMIWCKGSSX-UHFFFAOYSA-N
XLogP2.60
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol with MolForge

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Related Compounds

3-Methoxy-5-Methylphenol
CID 76674
3-Methoxy-5-pentyl-phenol
CID 14757449
3-Methoxy-5-propylphenol
CID 15660282
3-Methoxy-5-(trifluoromethyl)phenol
CID 22571708
2-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16218185
5-Methoxy-3-undecylphenol
CID 46189015
3-Hexyl-5-methoxyphenol
CID 71319233
3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
(2,6-Dimethoxy-4-methylphenyl)boronic acid
CID 18936507
4,4,5,5-Tetramethyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 46738019
2-(4-Methoxy-2-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 53217350
3-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 57350298

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The IUPAC name of 5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (CID 171778050) is 5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.
What is the SMILES notation for 5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The canonical SMILES for 5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is Cc1cc(OC(F)F)cc(O)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The InChIKey is QDTHZMIWCKGSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF2O4/c1-8-6-9(19-12(16)17)7-10(18)11(8)15-20-13(2,3)14(4,5)21-15/h6-7,12,18H,1-5H3.
What are the key properties of 5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol has a molecular weight of 300.11 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is sourced from PubChem (CID 171778050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).