(1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one

C7H9BrFNO — CID 71747237

IUPAC(1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one
SMILESCN1C(=O)[C@H]2C[C@H](Br)[C@@H]1[C@@H]2F
InChIInChI=1S/C7H9BrFNO/c1-10-6-4(8)2-3(5(6)9)7(10)11/h3-6H,2H2,1H3/t3-,4-,5+,6+/m0/s1
InChIKeyLGKLGUFJHXBBKT-UNTFVMJOSA-N
MW222.06 g/mol
LogP0.95
Rot. Bonds

About (1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one

(1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 71747237) has the molecular formula C7H9BrFNO and a molecular weight of 222.06 g/mol. Its IUPAC name is (1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID71747237
Molecular FormulaC7H9BrFNO
Molecular Weight222.06 g/mol
Exact Mass220.99
IUPAC Name(1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one
SMILESCN1C(=O)[C@H]2C[C@H](Br)[C@@H]1[C@@H]2F
InChIInChI=1S/C7H9BrFNO/c1-10-6-4(8)2-3(5(6)9)7(10)11/h3-6H,2H2,1H3/t3-,4-,5+,6+/m0/s1
InChIKeyLGKLGUFJHXBBKT-UNTFVMJOSA-N
XLogP0.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.06
LogP ≤ 50.95
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 (1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one (CID 71747237) is (1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one is CN1C(=O)[C@H]2C[C@H](Br)[C@@H]1[C@@H]2F.
What is the InChIKey of (1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is LGKLGUFJHXBBKT-UNTFVMJOSA-N. The full InChI is InChI=1S/C7H9BrFNO/c1-10-6-4(8)2-3(5(6)9)7(10)11/h3-6H,2H2,1H3/t3-,4-,5+,6+/m0/s1.
What are the key properties of (1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one?
(1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 222.06 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7R)-6-bromo-7-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 71747237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).