2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H18BF3O3 — CID 86687746

IUPAC2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(C(F)F)c(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BF3O3/c1-13(2)14(3,4)21-15(20-13)9-7-10(16)8(12(17)18)6-11(9)19-5/h6-7,12H,1-5H3
InChIKeyKJKPJWBYFSNAGX-UHFFFAOYSA-N
MW302.10 g/mol
LogP3.07
Rot. Bonds3

About 2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 86687746) has the molecular formula C14H18BF3O3 and a molecular weight of 302.10 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID86687746
Molecular FormulaC14H18BF3O3
Molecular Weight302.10 g/mol
Exact Mass302.13
IUPAC Name2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(C(F)F)c(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BF3O3/c1-13(2)14(3,4)21-15(20-13)9-7-10(16)8(12(17)18)6-11(9)19-5/h6-7,12H,1-5H3
InChIKeyKJKPJWBYFSNAGX-UHFFFAOYSA-N
XLogP3.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.10
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-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-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156637840
2-[4-(difluoromethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687755
2-[4-(difluoromethyl)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58452623
5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
CID 167503644
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71238282
2-(2,5-difluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137346774
2-[2-bromo-5-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 119024395
2-[2-(difluoromethyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155943487
2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 123532622
[4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone
CID 142346630
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 86687746) is 2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cc(C(F)F)c(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KJKPJWBYFSNAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF3O3/c1-13(2)14(3,4)21-15(20-13)9-7-10(16)8(12(17)18)6-11(9)19-5/h6-7,12H,1-5H3.
What are the key properties of 2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 302.10 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 86687746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).