(2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid

C8H5BF4O4 — CID 143748431

IUPAC(2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid
SMILESCOC(=O)c1c(F)c(F)c(F)c(B(O)O)c1F
InChIInChI=1S/C8H5BF4O4/c1-17-8(14)2-4(10)3(9(15)16)6(12)7(13)5(2)11/h15-16H,1H3
InChIKeyLGHAHRKTIHIMGZ-UHFFFAOYSA-N
MW251.93 g/mol
LogP-0.29
Rot. Bonds2

About (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid

(2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid (PubChem CID 143748431) has the molecular formula C8H5BF4O4 and a molecular weight of 251.93 g/mol. Its IUPAC name is (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid.

Molecular Properties

Compound Name(2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid
PubChem CID143748431
Molecular FormulaC8H5BF4O4
Molecular Weight251.93 g/mol
Exact Mass252.02
IUPAC Name(2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid
SMILESCOC(=O)c1c(F)c(F)c(F)c(B(O)O)c1F
InChIInChI=1S/C8H5BF4O4/c1-17-8(14)2-4(10)3(9(15)16)6(12)7(13)5(2)11/h15-16H,1H3
InChIKeyLGHAHRKTIHIMGZ-UHFFFAOYSA-N
XLogP-0.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.93
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid
CID 162059106
dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate
CID 45140711
dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate
CID 12045796
methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate
CID 174654457
CID 159924835
CID 159924835
methyl 2,3,5,6-tetrafluoro-4-prop-2-enylbenzoate
CID 122214216
methyl 2,3,6-trifluoro-4-hydroxybenzoate
CID 131118987
methyl 2,5-dichloro-3,4,6-trifluorobenzoate
CID 134648303
methyl 2,6-difluoro-3-methoxy-5-methylbenzoate
CID 90163848
methyl 3-amino-2,6-difluoro-5-methylbenzoate
CID 84669845
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate
CID 58361971

Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid?
The IUPAC name of (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid (CID 143748431) is (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid.
What is the SMILES notation for (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid?
The canonical SMILES for (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid is COC(=O)c1c(F)c(F)c(F)c(B(O)O)c1F.
What is the InChIKey of (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid?
The InChIKey is LGHAHRKTIHIMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BF4O4/c1-17-8(14)2-4(10)3(9(15)16)6(12)7(13)5(2)11/h15-16H,1H3.
What are the key properties of (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid?
(2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid has a molecular weight of 251.93 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 143748431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).