[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid

C13H6BF7O3 — CID 172764620

IUPAC[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid
SMILESOB(O)c1cc(F)cc(F)c1C(F)(F)Oc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H6BF7O3/c15-5-1-7(14(22)23)11(8(16)2-5)13(20,21)24-6-3-9(17)12(19)10(18)4-6/h1-4,22-23H
InChIKeyMDKQHNMUVVULTD-UHFFFAOYSA-N
MW353.99 g/mol
LogP2.19
Rot. Bonds4

About [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid

[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid (PubChem CID 172764620) has the molecular formula C13H6BF7O3 and a molecular weight of 353.99 g/mol. Its IUPAC name is [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid.

Molecular Properties

Compound Name[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid
PubChem CID172764620
Molecular FormulaC13H6BF7O3
Molecular Weight353.99 g/mol
Exact Mass354.03
IUPAC Name[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid
SMILESOB(O)c1cc(F)cc(F)c1C(F)(F)Oc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H6BF7O3/c15-5-1-7(14(22)23)11(8(16)2-5)13(20,21)24-6-3-9(17)12(19)10(18)4-6/h1-4,22-23H
InChIKeyMDKQHNMUVVULTD-UHFFFAOYSA-N
XLogP2.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.99
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid
CID 58444589
5-(2,4-difluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 58738363
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine
CID 58090396
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane
CID 59330230
2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(2,4,6-trifluorophenyl)benzene
CID 58738400
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534752
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
CID 118604500
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane
CID 144768956
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyridine
CID 58090397
5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane
CID 160923137
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene
CID 144687295

Frequently Asked Questions

What is the IUPAC name of [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid?
The IUPAC name of [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid (CID 172764620) is [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid.
What is the SMILES notation for [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid?
The canonical SMILES for [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid is OB(O)c1cc(F)cc(F)c1C(F)(F)Oc1cc(F)c(F)c(F)c1.
What is the InChIKey of [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid?
The InChIKey is MDKQHNMUVVULTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BF7O3/c15-5-1-7(14(22)23)11(8(16)2-5)13(20,21)24-6-3-9(17)12(19)10(18)4-6/h1-4,22-23H.
What are the key properties of [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid?
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid has a molecular weight of 353.99 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid is sourced from PubChem (CID 172764620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).