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

C15H18BFO4 — CID 171111325

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
SMILESCC1(C)OB(C(F)=Cc2ccc(C(=O)O)cc2)OC1(C)C
InChIInChI=1S/C15H18BFO4/c1-14(2)15(3,4)21-16(20-14)12(17)9-10-5-7-11(8-6-10)13(18)19/h5-9H,1-4H3,(H,18,19)
InChIKeyRYDSKCQFRPFMAJ-UHFFFAOYSA-N
MW292.12 g/mol
LogP3.33
Rot. Bonds3

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid (PubChem CID 171111325) has the molecular formula C15H18BFO4 and a molecular weight of 292.12 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
PubChem CID171111325
Molecular FormulaC15H18BFO4
Molecular Weight292.12 g/mol
Exact Mass292.13
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
SMILESCC1(C)OB(C(F)=Cc2ccc(C(=O)O)cc2)OC1(C)C
InChIInChI=1S/C15H18BFO4/c1-14(2)15(3,4)21-16(20-14)12(17)9-10-5-7-11(8-6-10)13(18)19/h5-9H,1-4H3,(H,18,19)
InChIKeyRYDSKCQFRPFMAJ-UHFFFAOYSA-N
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 53.33
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

2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109918
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one
CID 171111943
methyl 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
CID 171111121
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170807814
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 175079119
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine
CID 171111007
1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile
CID 171110095
2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetamide
CID 171111402

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid (CID 171111325) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid is CC1(C)OB(C(F)=Cc2ccc(C(=O)O)cc2)OC1(C)C.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid?
The InChIKey is RYDSKCQFRPFMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BFO4/c1-14(2)15(3,4)21-16(20-14)12(17)9-10-5-7-11(8-6-10)13(18)19/h5-9H,1-4H3,(H,18,19).
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid has a molecular weight of 292.12 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 171111325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).