[4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid

C8H8BF3O4 — CID 164894423

IUPAC[4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid
SMILESCOc1cc(B(O)O)cc(F)c1OC(F)F
InChIInChI=1S/C8H8BF3O4/c1-15-6-3-4(9(13)14)2-5(10)7(6)16-8(11)12/h2-3,8,13-14H,1H3
InChIKeyCGIVMFNOGCTUFC-UHFFFAOYSA-N
MW235.95 g/mol
LogP0.12
Rot. Bonds4

About [4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid

[4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid (PubChem CID 164894423) has the molecular formula C8H8BF3O4 and a molecular weight of 235.95 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid
PubChem CID164894423
Molecular FormulaC8H8BF3O4
Molecular Weight235.95 g/mol
Exact Mass236.05
IUPAC Name[4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid
SMILESCOc1cc(B(O)O)cc(F)c1OC(F)F
InChIInChI=1S/C8H8BF3O4/c1-15-6-3-4(9(13)14)2-5(10)7(6)16-8(11)12/h2-3,8,13-14H,1H3
InChIKeyCGIVMFNOGCTUFC-UHFFFAOYSA-N
XLogP0.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.95
LogP ≤ 50.12
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

(4-ethoxy-3-fluoro-5-methoxyphenyl)boronic acid
CID 164891882
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
(3-fluoro-4-methoxyphenyl)boronic acid
CID 2782194
(3,4-diethoxy-5-fluorophenyl)boronic acid
CID 164894924
methyl-(3,4,5-trimethoxyphenyl)borinic acid
CID 142167144
2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethanamine;hydrochloride
CID 146049973
(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid
CID 56776637
1-fluoro-2,3,5-trimethoxybenzene
CID 151392889
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
(3,4-dichloro-5-methoxyphenyl)boronic acid
CID 163201370
(5-fluoro-2,4-dimethoxyphenyl)boronic acid
CID 164893901
(3-chloro-4-hydroxy-5-methoxyphenyl)boronic acid
CID 53216587

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid?
The IUPAC name of [4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid (CID 164894423) is [4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid.
What is the SMILES notation for [4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid?
The canonical SMILES for [4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid is COc1cc(B(O)O)cc(F)c1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid?
The InChIKey is CGIVMFNOGCTUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BF3O4/c1-15-6-3-4(9(13)14)2-5(10)7(6)16-8(11)12/h2-3,8,13-14H,1H3.
What are the key properties of [4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid?
[4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid has a molecular weight of 235.95 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-fluoro-5-methoxyphenyl]boronic acid is sourced from PubChem (CID 164894423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).