(1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid

C6H8BF3O3 — CID 170556660

IUPAC(1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid
SMILESOB(O)C12CCOC(F)(F)C1(F)C2
InChIInChI=1S/C6H8BF3O3/c8-5-3-4(5,7(11)12)1-2-13-6(5,9)10/h11-12H,1-3H2
InChIKeyKKJCIOIHJSHUAP-UHFFFAOYSA-N
MW195.93 g/mol
LogP0.32
Rot. Bonds1

About (1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid

(1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid (PubChem CID 170556660) has the molecular formula C6H8BF3O3 and a molecular weight of 195.93 g/mol. Its IUPAC name is (1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid.

Molecular Properties

Compound Name(1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid
PubChem CID170556660
Molecular FormulaC6H8BF3O3
Molecular Weight195.93 g/mol
Exact Mass196.05
IUPAC Name(1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid
SMILESOB(O)C12CCOC(F)(F)C1(F)C2
InChIInChI=1S/C6H8BF3O3/c8-5-3-4(5,7(11)12)1-2-13-6(5,9)10/h11-12H,1-3H2
InChIKeyKKJCIOIHJSHUAP-UHFFFAOYSA-N
XLogP0.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.93
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(1,2,2-trifluorocyclopropyl)oxyboronic acid
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1,3-difluorobicyclo[1.1.1]pentane
CID 86129482
ethane;2-methyl-2-(trifluoromethyl)oxetane
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CID 175344641
3,5-dihydro-2H-furo[2,3-b]furan-3a,4,4,6a-tetrol
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1-(4-fluorooxan-4-yl)ethanone
CID 58356077
2,2,3,3,10,10,11,11-octafluoro-oxacycloundecane
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2,2-difluorooxirane
CID 19829575
6-tert-butyl-1-oxaspiro[3.3]heptan-6-ol
CID 172542205

Frequently Asked Questions

What is the IUPAC name of (1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid?
The IUPAC name of (1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid (CID 170556660) is (1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid.
What is the SMILES notation for (1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid?
The canonical SMILES for (1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid is OB(O)C12CCOC(F)(F)C1(F)C2.
What is the InChIKey of (1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid?
The InChIKey is KKJCIOIHJSHUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BF3O3/c8-5-3-4(5,7(11)12)1-2-13-6(5,9)10/h11-12H,1-3H2.
What are the key properties of (1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid?
(1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid has a molecular weight of 195.93 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2-trifluoro-3-oxabicyclo[4.1.0]heptan-6-yl)boronic acid is sourced from PubChem (CID 170556660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).