[2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid

C10H14BFO4 — CID 123951308

IUPAC[2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid
SMILESCOc1cc(B(O)O)c(F)cc1[C@@H](C)CO
InChIInChI=1S/C10H14BFO4/c1-6(5-13)7-3-9(12)8(11(14)15)4-10(7)16-2/h3-4,6,13-15H,5H2,1-2H3/t6-/m0/s1
InChIKeyYCVZUGVRXWLKSA-LURJTMIESA-N
MW228.03 g/mol
LogP-0.39
Rot. Bonds4

About [2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid

[2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid (PubChem CID 123951308) has the molecular formula C10H14BFO4 and a molecular weight of 228.03 g/mol. Its IUPAC name is [2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid
PubChem CID123951308
Molecular FormulaC10H14BFO4
Molecular Weight228.03 g/mol
Exact Mass228.10
IUPAC Name[2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid
SMILESCOc1cc(B(O)O)c(F)cc1[C@@H](C)CO
InChIInChI=1S/C10H14BFO4/c1-6(5-13)7-3-9(12)8(11(14)15)4-10(7)16-2/h3-4,6,13-15H,5H2,1-2H3/t6-/m0/s1
InChIKeyYCVZUGVRXWLKSA-LURJTMIESA-N
XLogP-0.39
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.03
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]boronic acid
CID 166595196
2-(4-fluoro-2-methoxyphenyl)propan-1-ol
CID 105426240
2-(2,4,5-trifluoro-3-methoxyphenyl)propan-1-ol
CID 117113623
2-(5-ethyl-2,4-dimethoxyphenyl)propan-1-ol
CID 117322308
2-[4-(dimethylamino)-2,5-dimethoxyphenyl]propan-1-ol
CID 117351358
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propan-1-ol
CID 117353827
2-(2-methoxy-4-methylphenyl)propan-1-ol
CID 14432753
2-(3-bromo-2-fluoro-4-methoxyphenyl)propan-1-ol
CID 117411724
[2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid
CID 164891744
1-fluoro-5-methoxy-2,4-di(propan-2-yl)benzene
CID 59409851
(5-fluoro-2,4-dimethoxyphenyl)boronic acid
CID 164893901
2-(3-chloro-2,6-difluoro-4-methoxyphenyl)propan-1-ol
CID 117345751

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid?
The IUPAC name of [2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid (CID 123951308) is [2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid?
The canonical SMILES for [2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid is COc1cc(B(O)O)c(F)cc1[C@@H](C)CO.
What is the InChIKey of [2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid?
The InChIKey is YCVZUGVRXWLKSA-LURJTMIESA-N. The full InChI is InChI=1S/C10H14BFO4/c1-6(5-13)7-3-9(12)8(11(14)15)4-10(7)16-2/h3-4,6,13-15H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of [2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid?
[2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid has a molecular weight of 228.03 g/mol, XLogP of -0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[(2R)-1-hydroxypropan-2-yl]-5-methoxyphenyl]boronic acid is sourced from PubChem (CID 123951308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).