2-(3-bromo-2-fluoropropyl)oxane

C8H14BrFO — CID 122239838

IUPAC2-(3-bromo-2-fluoropropyl)oxane
SMILESFC(CBr)CC1CCCCO1
InChIInChI=1S/C8H14BrFO/c9-6-7(10)5-8-3-1-2-4-11-8/h7-8H,1-6H2
InChIKeyQSDMYWIKKJCWKG-UHFFFAOYSA-N
MW225.10 g/mol
LogP2.68
Rot. Bonds3

About 2-(3-bromo-2-fluoropropyl)oxane

2-(3-bromo-2-fluoropropyl)oxane (PubChem CID 122239838) has the molecular formula C8H14BrFO and a molecular weight of 225.10 g/mol. Its IUPAC name is 2-(3-bromo-2-fluoropropyl)oxane.

Molecular Properties

Compound Name2-(3-bromo-2-fluoropropyl)oxane
PubChem CID122239838
Molecular FormulaC8H14BrFO
Molecular Weight225.10 g/mol
Exact Mass224.02
IUPAC Name2-(3-bromo-2-fluoropropyl)oxane
SMILESFC(CBr)CC1CCCCO1
InChIInChI=1S/C8H14BrFO/c9-6-7(10)5-8-3-1-2-4-11-8/h7-8H,1-6H2
InChIKeyQSDMYWIKKJCWKG-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.10
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-fluoro-3-[(2R)-oxolan-2-yl]propan-1-amine
CID 129462699
2-(3-bromo-2-methylpropyl)oxolane
CID 66049606
2-fluoro-3-(oxan-2-yl)propanal
CID 105431408
(2S)-2-(bromomethyl)oxane
CID 13022883
(2R)-2-(2-methylpropyl)oxane
CID 58653197
3-fluoro-4-(oxan-2-yl)butan-2-one
CID 105435805
2-(2,3-dimethylbutyl)oxane
CID 167069415
1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol
CID 131515753
(2S)-2-(fluoromethyl)oxane
CID 126712338
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925
2-(oxan-2-ylmethyl)oxane
CID 67860654
(2S)-2-[2-(bromomethyl)pent-4-enyl]oxolane
CID 165447176

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluoropropyl)oxane?
The IUPAC name of 2-(3-bromo-2-fluoropropyl)oxane (CID 122239838) is 2-(3-bromo-2-fluoropropyl)oxane.
What is the SMILES notation for 2-(3-bromo-2-fluoropropyl)oxane?
The canonical SMILES for 2-(3-bromo-2-fluoropropyl)oxane is FC(CBr)CC1CCCCO1.
What is the InChIKey of 2-(3-bromo-2-fluoropropyl)oxane?
The InChIKey is QSDMYWIKKJCWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrFO/c9-6-7(10)5-8-3-1-2-4-11-8/h7-8H,1-6H2.
What are the key properties of 2-(3-bromo-2-fluoropropyl)oxane?
2-(3-bromo-2-fluoropropyl)oxane has a molecular weight of 225.10 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-fluoropropyl)oxane is sourced from PubChem (CID 122239838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).