2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid

C14H18BFO4 — CID 75486926

IUPAC2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
SMILESCC1(C)OB(c2ccc(F)cc2CC(=O)O)OC1(C)C
InChIInChI=1S/C14H18BFO4/c1-13(2)14(3,4)20-15(19-13)11-6-5-10(16)7-9(11)8-12(17)18/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyFPJFTQVLYYSQGK-UHFFFAOYSA-N
MW280.10 g/mol
LogP1.75
Rot. Bonds3

About 2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid

2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid (PubChem CID 75486926) has the molecular formula C14H18BFO4 and a molecular weight of 280.10 g/mol. Its IUPAC name is 2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
PubChem CID75486926
Molecular FormulaC14H18BFO4
Molecular Weight280.10 g/mol
Exact Mass280.13
IUPAC Name2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
SMILESCC1(C)OB(c2ccc(F)cc2CC(=O)O)OC1(C)C
InChIInChI=1S/C14H18BFO4/c1-13(2)14(3,4)20-15(19-13)11-6-5-10(16)7-9(11)8-12(17)18/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyFPJFTQVLYYSQGK-UHFFFAOYSA-N
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.10
LogP ≤ 51.75
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

[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 56776827
tert-butyl N-[[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58688453
2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142578606
2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59420260
3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 141292284
2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
CID 170456838
2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 163999084
2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113267956
2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol
CID 163481126
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
CID 66915680
5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid
CID 175489052
2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663228

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid (CID 75486926) is 2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid is CC1(C)OB(c2ccc(F)cc2CC(=O)O)OC1(C)C.
What is the InChIKey of 2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?
The InChIKey is FPJFTQVLYYSQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BFO4/c1-13(2)14(3,4)20-15(19-13)11-6-5-10(16)7-9(11)8-12(17)18/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?
2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid has a molecular weight of 280.10 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid is sourced from PubChem (CID 75486926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).