(2R,3R)-3-bromo-2-(4-fluorophenyl)oxane

C11H12BrFO — CID 139247604

IUPAC(2R,3R)-3-bromo-2-(4-fluorophenyl)oxane
SMILESFc1ccc([C@H]2OCCC[C@H]2Br)cc1
InChIInChI=1S/C11H12BrFO/c12-10-2-1-7-14-11(10)8-3-5-9(13)6-4-8/h3-6,10-11H,1-2,7H2/t10-,11-/m1/s1
InChIKeyXUWKDTMNBYSEJX-GHMZBOCLSA-N
MW259.12 g/mol
LogP3.44
Rot. Bonds1

About (2R,3R)-3-bromo-2-(4-fluorophenyl)oxane

(2R,3R)-3-bromo-2-(4-fluorophenyl)oxane (PubChem CID 139247604) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is (2R,3R)-3-bromo-2-(4-fluorophenyl)oxane.

Molecular Properties

Compound Name(2R,3R)-3-bromo-2-(4-fluorophenyl)oxane
PubChem CID139247604
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name(2R,3R)-3-bromo-2-(4-fluorophenyl)oxane
SMILESFc1ccc([C@H]2OCCC[C@H]2Br)cc1
InChIInChI=1S/C11H12BrFO/c12-10-2-1-7-14-11(10)8-3-5-9(13)6-4-8/h3-6,10-11H,1-2,7H2/t10-,11-/m1/s1
InChIKeyXUWKDTMNBYSEJX-GHMZBOCLSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.44
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 (2R,3R)-3-bromo-2-(4-fluorophenyl)oxane?
The IUPAC name of (2R,3R)-3-bromo-2-(4-fluorophenyl)oxane (CID 139247604) is (2R,3R)-3-bromo-2-(4-fluorophenyl)oxane.
What is the SMILES notation for (2R,3R)-3-bromo-2-(4-fluorophenyl)oxane?
The canonical SMILES for (2R,3R)-3-bromo-2-(4-fluorophenyl)oxane is Fc1ccc([C@H]2OCCC[C@H]2Br)cc1.
What is the InChIKey of (2R,3R)-3-bromo-2-(4-fluorophenyl)oxane?
The InChIKey is XUWKDTMNBYSEJX-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H12BrFO/c12-10-2-1-7-14-11(10)8-3-5-9(13)6-4-8/h3-6,10-11H,1-2,7H2/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-3-bromo-2-(4-fluorophenyl)oxane?
(2R,3R)-3-bromo-2-(4-fluorophenyl)oxane has a molecular weight of 259.12 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-bromo-2-(4-fluorophenyl)oxane is sourced from PubChem (CID 139247604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).