(5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate

C13H14BrFO3 — CID 20747746

IUPAC(5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate
SMILESCCC1OC(Br)C(F)C1OC(=O)c1ccccc1
InChIInChI=1S/C13H14BrFO3/c1-2-9-11(10(15)12(14)17-9)18-13(16)8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3
InChIKeyCUZDBQSAHJCUDM-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.08
Rot. Bonds3

About (5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate

(5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate (PubChem CID 20747746) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is (5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate.

Molecular Properties

Compound Name(5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate
PubChem CID20747746
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Name(5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate
SMILESCCC1OC(Br)C(F)C1OC(=O)c1ccccc1
InChIInChI=1S/C13H14BrFO3/c1-2-9-11(10(15)12(14)17-9)18-13(16)8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3
InChIKeyCUZDBQSAHJCUDM-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5S)-5-bromo-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 89374199
[(2R,3R,4S,5R)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 170213383
[(2S,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 58741926
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-6-bromo-3-fluorooxan-2-yl]methyl benzoate
CID 67119991
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate
CID 139571779
[(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate
CID 88548426
[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 59760908
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 11006833
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate?
The IUPAC name of (5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate (CID 20747746) is (5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate.
What is the SMILES notation for (5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate?
The canonical SMILES for (5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate is CCC1OC(Br)C(F)C1OC(=O)c1ccccc1.
What is the InChIKey of (5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate?
The InChIKey is CUZDBQSAHJCUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-2-9-11(10(15)12(14)17-9)18-13(16)8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3.
What are the key properties of (5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate?
(5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate has a molecular weight of 317.15 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate is sourced from PubChem (CID 20747746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).