(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid

C10H3BF6O2 — CID 155897456

IUPAC(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid
SMILESOB(O)c1cc(F)c2c(F)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C10H3BF6O2/c12-3-1-2(11(18)19)6(13)5-4(3)7(14)9(16)10(17)8(5)15/h1,18-19H
InChIKeyIGPLKOGLJAAXAT-UHFFFAOYSA-N
MW279.93 g/mol
LogP1.35
Rot. Bonds1

About (1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid

(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid (PubChem CID 155897456) has the molecular formula C10H3BF6O2 and a molecular weight of 279.93 g/mol. Its IUPAC name is (1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid
PubChem CID155897456
Molecular FormulaC10H3BF6O2
Molecular Weight279.93 g/mol
Exact Mass280.01
IUPAC Name(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid
SMILESOB(O)c1cc(F)c2c(F)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C10H3BF6O2/c12-3-1-2(11(18)19)6(13)5-4(3)7(14)9(16)10(17)8(5)15/h1,18-19H
InChIKeyIGPLKOGLJAAXAT-UHFFFAOYSA-N
XLogP1.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.93
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(3-bromo-2,4,5-trifluorophenyl)boronic acid
CID 154814175
(5-amino-2-fluorophenyl)boronic acid
CID 4683192
boric acid;1,2,3,4,5-pentafluorobenzene;tetramethylazanium
CID 159111301
CID 174384413
CID 174384413
boric acid;1,2,3,4,5-pentafluorobenzene;silver
CID 159886582
(5-fluoro-2,4-dimethoxyphenyl)boronic acid
CID 164893901
(4-chloro-5-fluoro-2-methylphenyl)boronic acid
CID 118995794
(3,5-difluoro-2-formyl-4-methylphenyl)boronic acid
CID 155293780
(3-borono-4-fluorophenyl)boronic acid
CID 150550580
(6-bromo-3-fluoro-2-methyl-4-pyridinyl)boronic acid
CID 160725484
(5-cyclopropyl-2,4-difluorophenyl)boronic acid
CID 164891697
(5-borono-2,6-difluoro-3-pyridinyl)boronic acid
CID 163276200

Frequently Asked Questions

What is the IUPAC name of (1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid?
The IUPAC name of (1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid (CID 155897456) is (1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid.
What is the SMILES notation for (1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid?
The canonical SMILES for (1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid is OB(O)c1cc(F)c2c(F)c(F)c(F)c(F)c2c1F.
What is the InChIKey of (1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid?
The InChIKey is IGPLKOGLJAAXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BF6O2/c12-3-1-2(11(18)19)6(13)5-4(3)7(14)9(16)10(17)8(5)15/h1,18-19H.
What are the key properties of (1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid?
(1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid has a molecular weight of 279.93 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4,5,6,7,8-hexafluoronaphthalen-2-yl)boronic acid is sourced from PubChem (CID 155897456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).