trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide

C6H9BF3O- — CID 170914084

IUPACtrifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide
SMILESF[B-](F)(F)[C@@H]1[C@H]2CCCO[C@H]21
InChIInChI=1S/C6H9BF3O/c8-7(9,10)5-4-2-1-3-11-6(4)5/h4-6H,1-3H2/q-1/t4-,5-,6-/m1/s1
InChIKeyJALBCAFDIPFSRP-HSUXUTPPSA-N
MW164.94 g/mol
LogP2.01
Rot. Bonds1

About trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide

trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide (PubChem CID 170914084) has the molecular formula C6H9BF3O- and a molecular weight of 164.94 g/mol. Its IUPAC name is trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide
PubChem CID170914084
Molecular FormulaC6H9BF3O-
Molecular Weight164.94 g/mol
Exact Mass165.07
IUPAC Nametrifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide
SMILESF[B-](F)(F)[C@@H]1[C@H]2CCCO[C@H]21
InChIInChI=1S/C6H9BF3O/c8-7(9,10)5-4-2-1-3-11-6(4)5/h4-6H,1-3H2/q-1/t4-,5-,6-/m1/s1
InChIKeyJALBCAFDIPFSRP-HSUXUTPPSA-N
XLogP2.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.94
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide?
The IUPAC name of trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide (CID 170914084) is trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide.
What is the SMILES notation for trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide?
The canonical SMILES for trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide is F[B-](F)(F)[C@@H]1[C@H]2CCCO[C@H]21.
What is the InChIKey of trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide?
The InChIKey is JALBCAFDIPFSRP-HSUXUTPPSA-N. The full InChI is InChI=1S/C6H9BF3O/c8-7(9,10)5-4-2-1-3-11-6(4)5/h4-6H,1-3H2/q-1/t4-,5-,6-/m1/s1.
What are the key properties of trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide?
trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide has a molecular weight of 164.94 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(1S,6R,7R)-2-oxabicyclo[4.1.0]heptan-7-yl]boranuide is sourced from PubChem (CID 170914084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).