(2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid

C10H12BFO4 — CID 171367851

IUPAC(2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid
SMILESCC(C)Oc1cc(C=O)cc(B(O)O)c1F
InChIInChI=1S/C10H12BFO4/c1-6(2)16-9-4-7(5-13)3-8(10(9)12)11(14)15/h3-6,14-15H,1-2H3
InChIKeyQSQQBODHSUUZGK-UHFFFAOYSA-N
MW226.01 g/mol
LogP0.11
Rot. Bonds4

About (2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid

(2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid (PubChem CID 171367851) has the molecular formula C10H12BFO4 and a molecular weight of 226.01 g/mol. Its IUPAC name is (2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid.

Molecular Properties

Compound Name(2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid
PubChem CID171367851
Molecular FormulaC10H12BFO4
Molecular Weight226.01 g/mol
Exact Mass226.08
IUPAC Name(2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid
SMILESCC(C)Oc1cc(C=O)cc(B(O)O)c1F
InChIInChI=1S/C10H12BFO4/c1-6(2)16-9-4-7(5-13)3-8(10(9)12)11(14)15/h3-6,14-15H,1-2H3
InChIKeyQSQQBODHSUUZGK-UHFFFAOYSA-N
XLogP0.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.01
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid
CID 162421204
(2-fluoro-3-propan-2-yloxyphenyl)boronic acid
CID 46738972
3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
CID 15410462
[3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid
CID 171030320
4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955
3-propan-2-yloxy-4-(trifluoromethoxy)benzaldehyde
CID 164893527
2-fluoro-5-methyl-3-propan-2-yloxybenzoic acid
CID 164893503
(2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid
CID 164896190
2-[3-(difluoromethoxy)-2-fluoro-5-formylphenyl]-2-hydroxyacetic acid
CID 171026323
5-fluoro-6-propan-2-yloxypyridine-3-carbaldehyde
CID 131547635
2-propan-2-yloxy-5-(3,4,5-trifluorophenyl)benzaldehyde
CID 172650735
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid?
The IUPAC name of (2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid (CID 171367851) is (2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid.
What is the SMILES notation for (2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid?
The canonical SMILES for (2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid is CC(C)Oc1cc(C=O)cc(B(O)O)c1F.
What is the InChIKey of (2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid?
The InChIKey is QSQQBODHSUUZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BFO4/c1-6(2)16-9-4-7(5-13)3-8(10(9)12)11(14)15/h3-6,14-15H,1-2H3.
What are the key properties of (2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid?
(2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid has a molecular weight of 226.01 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid is sourced from PubChem (CID 171367851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).