[4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid

C8H9BClFO3 — CID 164890773

IUPAC[4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid
SMILESCOCc1c(Cl)ccc(B(O)O)c1F
InChIInChI=1S/C8H9BClFO3/c1-14-4-5-7(10)3-2-6(8(5)11)9(12)13/h2-3,12-13H,4H2,1H3
InChIKeyPVUVSFCJHMTIGJ-UHFFFAOYSA-N
MW218.42 g/mol
LogP0.31
Rot. Bonds3

About [4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid

[4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid (PubChem CID 164890773) has the molecular formula C8H9BClFO3 and a molecular weight of 218.42 g/mol. Its IUPAC name is [4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid
PubChem CID164890773
Molecular FormulaC8H9BClFO3
Molecular Weight218.42 g/mol
Exact Mass218.03
IUPAC Name[4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid
SMILESCOCc1c(Cl)ccc(B(O)O)c1F
InChIInChI=1S/C8H9BClFO3/c1-14-4-5-7(10)3-2-6(8(5)11)9(12)13/h2-3,12-13H,4H2,1H3
InChIKeyPVUVSFCJHMTIGJ-UHFFFAOYSA-N
XLogP0.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.42
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid
CID 66954319
[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]methanol
CID 117318845
2-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]propan-2-ol
CID 117380036
(3-chloro-2-fluoro-4-methylphenyl)boronic acid
CID 134128504
[6-chloro-2-fluoro-3-(methoxymethoxy)phenyl]boronic acid
CID 138987196
[3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid
CID 164890904
[2-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 102616648
(3-chloro-2-fluoro-4-formylphenyl)boronic acid
CID 164891758
1-chloro-2-ethyl-3-fluoro-4-methoxybenzene
CID 118261733
O-[(3-bromo-6-chloro-2-fluorophenyl)methyl]hydroxylamine
CID 117389548
(3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate
CID 86713626
3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 78943842

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid?
The IUPAC name of [4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid (CID 164890773) is [4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid?
The canonical SMILES for [4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid is COCc1c(Cl)ccc(B(O)O)c1F.
What is the InChIKey of [4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid?
The InChIKey is PVUVSFCJHMTIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BClFO3/c1-14-4-5-7(10)3-2-6(8(5)11)9(12)13/h2-3,12-13H,4H2,1H3.
What are the key properties of [4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid?
[4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid has a molecular weight of 218.42 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-fluoro-3-(methoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 164890773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).