[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

C11H14BFO4 — CID 167728053

IUPAC[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)c1ccc(F)cc1B(O)O
InChIInChI=1S/C11H14BFO4/c1-11(2,3)17-10(14)8-5-4-7(13)6-9(8)12(15)16/h4-6,15-16H,1-3H3
InChIKeyNHQPINUGARKISD-UHFFFAOYSA-N
MW240.04 g/mol
LogP0.46
Rot. Bonds2

About [5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (PubChem CID 167728053) has the molecular formula C11H14BFO4 and a molecular weight of 240.04 g/mol. Its IUPAC name is [5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
PubChem CID167728053
Molecular FormulaC11H14BFO4
Molecular Weight240.04 g/mol
Exact Mass240.10
IUPAC Name[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)c1ccc(F)cc1B(O)O
InChIInChI=1S/C11H14BFO4/c1-11(2,3)17-10(14)8-5-4-7(13)6-9(8)12(15)16/h4-6,15-16H,1-3H3
InChIKeyNHQPINUGARKISD-UHFFFAOYSA-N
XLogP0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.04
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
tert-butyl 5-fluoro-2-sulfanylbenzoate
CID 129078912
[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid
CID 69128224
tert-butyl 2-ethenoxy-5-fluorobenzoate
CID 171935000
tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate
CID 171617949
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate
CID 172650935
tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate
CID 91318968
methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate
CID 58542051
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 53423671
aminooxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]borinic acid
CID 67264387

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (CID 167728053) is [5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is CC(C)(C)OC(=O)c1ccc(F)cc1B(O)O.
What is the InChIKey of [5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The InChIKey is NHQPINUGARKISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BFO4/c1-11(2,3)17-10(14)8-5-4-7(13)6-9(8)12(15)16/h4-6,15-16H,1-3H3.
What are the key properties of [5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid has a molecular weight of 240.04 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is sourced from PubChem (CID 167728053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).