(1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane

C6H8BrFO — CID 131878115

IUPAC(1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane
SMILESF[C@]1(Br)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C6H8BrFO/c7-6(8)4-2-1-3-9-5(4)6/h4-5H,1-3H2/t4-,5+,6-/m0/s1
InChIKeyGTYSTMGKULRJLM-JKUQZMGJSA-N
MW195.03 g/mol
LogP1.86
Rot. Bonds

About (1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane

(1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane (PubChem CID 131878115) has the molecular formula C6H8BrFO and a molecular weight of 195.03 g/mol. Its IUPAC name is (1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane
PubChem CID131878115
Molecular FormulaC6H8BrFO
Molecular Weight195.03 g/mol
Exact Mass193.97
IUPAC Name(1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane
SMILESF[C@]1(Br)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C6H8BrFO/c7-6(8)4-2-1-3-9-5(4)6/h4-5H,1-3H2/t4-,5+,6-/m0/s1
InChIKeyGTYSTMGKULRJLM-JKUQZMGJSA-N
XLogP1.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.03
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane (CID 131878115) is (1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane is F[C@]1(Br)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of (1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane?
The InChIKey is GTYSTMGKULRJLM-JKUQZMGJSA-N. The full InChI is InChI=1S/C6H8BrFO/c7-6(8)4-2-1-3-9-5(4)6/h4-5H,1-3H2/t4-,5+,6-/m0/s1.
What are the key properties of (1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane?
(1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane has a molecular weight of 195.03 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R)-7-bromo-7-fluoro-2-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 131878115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).