4-(bromomethyl)-4-(2-fluorophenyl)oxane

C12H14BrFO — CID 82093429

IUPAC4-(bromomethyl)-4-(2-fluorophenyl)oxane
SMILESFc1ccccc1C1(CBr)CCOCC1
InChIInChI=1S/C12H14BrFO/c13-9-12(5-7-15-8-6-12)10-3-1-2-4-11(10)14/h1-4H,5-9H2
InChIKeyPGOIITGGZPGDPQ-UHFFFAOYSA-N
MW273.14 g/mol
LogP3.27
Rot. Bonds2

About 4-(bromomethyl)-4-(2-fluorophenyl)oxane

4-(bromomethyl)-4-(2-fluorophenyl)oxane (PubChem CID 82093429) has the molecular formula C12H14BrFO and a molecular weight of 273.14 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(2-fluorophenyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(2-fluorophenyl)oxane
PubChem CID82093429
Molecular FormulaC12H14BrFO
Molecular Weight273.14 g/mol
Exact Mass272.02
IUPAC Name4-(bromomethyl)-4-(2-fluorophenyl)oxane
SMILESFc1ccccc1C1(CBr)CCOCC1
InChIInChI=1S/C12H14BrFO/c13-9-12(5-7-15-8-6-12)10-3-1-2-4-11(10)14/h1-4H,5-9H2
InChIKeyPGOIITGGZPGDPQ-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 53.27
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 4-(bromomethyl)-4-(2-fluorophenyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(2-fluorophenyl)oxane (CID 82093429) is 4-(bromomethyl)-4-(2-fluorophenyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(2-fluorophenyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(2-fluorophenyl)oxane is Fc1ccccc1C1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(2-fluorophenyl)oxane?
The InChIKey is PGOIITGGZPGDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO/c13-9-12(5-7-15-8-6-12)10-3-1-2-4-11(10)14/h1-4H,5-9H2.
What are the key properties of 4-(bromomethyl)-4-(2-fluorophenyl)oxane?
4-(bromomethyl)-4-(2-fluorophenyl)oxane has a molecular weight of 273.14 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(2-fluorophenyl)oxane is sourced from PubChem (CID 82093429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).