[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid

C14H13BClFO3 — CID 123470672

IUPAC[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid
SMILESCOc1cc(-c2ccc(Cl)c(C)c2)c(F)cc1B(O)O
InChIInChI=1S/C14H13BClFO3/c1-8-5-9(3-4-12(8)16)10-6-14(20-2)11(15(18)19)7-13(10)17/h3-7,18-19H,1-2H3
InChIKeyCNPXUSLIKGQUGP-UHFFFAOYSA-N
MW294.52 g/mol
LogP2.14
Rot. Bonds3

About [4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid

[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid (PubChem CID 123470672) has the molecular formula C14H13BClFO3 and a molecular weight of 294.52 g/mol. Its IUPAC name is [4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid
PubChem CID123470672
Molecular FormulaC14H13BClFO3
Molecular Weight294.52 g/mol
Exact Mass294.06
IUPAC Name[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid
SMILESCOc1cc(-c2ccc(Cl)c(C)c2)c(F)cc1B(O)O
InChIInChI=1S/C14H13BClFO3/c1-8-5-9(3-4-12(8)16)10-6-14(20-2)11(15(18)19)7-13(10)17/h3-7,18-19H,1-2H3
InChIKeyCNPXUSLIKGQUGP-UHFFFAOYSA-N
XLogP2.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid?
The IUPAC name of [4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid (CID 123470672) is [4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid.
What is the SMILES notation for [4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid?
The canonical SMILES for [4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid is COc1cc(-c2ccc(Cl)c(C)c2)c(F)cc1B(O)O.
What is the InChIKey of [4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid?
The InChIKey is CNPXUSLIKGQUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BClFO3/c1-8-5-9(3-4-12(8)16)10-6-14(20-2)11(15(18)19)7-13(10)17/h3-7,18-19H,1-2H3.
What are the key properties of [4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid?
[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid has a molecular weight of 294.52 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 123470672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).