(3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane

C7H12BrFO — CID 58521211

IUPAC(3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane
SMILESCC[C@H]1OC(Br)[C@@H](F)[C@@H]1C
InChIInChI=1S/C7H12BrFO/c1-3-5-4(2)6(9)7(8)10-5/h4-7H,3H2,1-2H3/t4-,5-,6+,7?/m1/s1
InChIKeyIGYSUUMHVBWZLI-FTFTVQOISA-N
MW211.07 g/mol
LogP2.49
Rot. Bonds1

About (3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane

(3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane (PubChem CID 58521211) has the molecular formula C7H12BrFO and a molecular weight of 211.07 g/mol. Its IUPAC name is (3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane.

Molecular Properties

Compound Name(3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane
PubChem CID58521211
Molecular FormulaC7H12BrFO
Molecular Weight211.07 g/mol
Exact Mass210.01
IUPAC Name(3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane
SMILESCC[C@H]1OC(Br)[C@@H](F)[C@@H]1C
InChIInChI=1S/C7H12BrFO/c1-3-5-4(2)6(9)7(8)10-5/h4-7H,3H2,1-2H3/t4-,5-,6+,7?/m1/s1
InChIKeyIGYSUUMHVBWZLI-FTFTVQOISA-N
XLogP2.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.07
LogP ≤ 52.49
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 (3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane?
The IUPAC name of (3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane (CID 58521211) is (3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane.
What is the SMILES notation for (3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane?
The canonical SMILES for (3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane is CC[C@H]1OC(Br)[C@@H](F)[C@@H]1C.
What is the InChIKey of (3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane?
The InChIKey is IGYSUUMHVBWZLI-FTFTVQOISA-N. The full InChI is InChI=1S/C7H12BrFO/c1-3-5-4(2)6(9)7(8)10-5/h4-7H,3H2,1-2H3/t4-,5-,6+,7?/m1/s1.
What are the key properties of (3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane?
(3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane has a molecular weight of 211.07 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-bromo-5-ethyl-3-fluoro-4-methyloxolane is sourced from PubChem (CID 58521211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).