1-bromo-2-fluoro-3-methoxypropane

C4H8BrFO — CID 178200085

IUPAC1-bromo-2-fluoro-3-methoxypropane
SMILESCOCC(F)CBr
InChIInChI=1S/C4H8BrFO/c1-7-3-4(6)2-5/h4H,2-3H2,1H3
InChIKeyZIUYKMBIYOOUNF-UHFFFAOYSA-N
MW171.01 g/mol
LogP1.37
Rot. Bonds3

About 1-bromo-2-fluoro-3-methoxypropane

1-bromo-2-fluoro-3-methoxypropane (PubChem CID 178200085) has the molecular formula C4H8BrFO and a molecular weight of 171.01 g/mol. Its IUPAC name is 1-bromo-2-fluoro-3-methoxypropane.

Molecular Properties

Compound Name1-bromo-2-fluoro-3-methoxypropane
PubChem CID178200085
Molecular FormulaC4H8BrFO
Molecular Weight171.01 g/mol
Exact Mass169.97
IUPAC Name1-bromo-2-fluoro-3-methoxypropane
SMILESCOCC(F)CBr
InChIInChI=1S/C4H8BrFO/c1-7-3-4(6)2-5/h4H,2-3H2,1H3
InChIKeyZIUYKMBIYOOUNF-UHFFFAOYSA-N
XLogP1.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.01
LogP ≤ 51.37
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 1-bromo-2-fluoro-3-methoxypropane?
The IUPAC name of 1-bromo-2-fluoro-3-methoxypropane (CID 178200085) is 1-bromo-2-fluoro-3-methoxypropane.
What is the SMILES notation for 1-bromo-2-fluoro-3-methoxypropane?
The canonical SMILES for 1-bromo-2-fluoro-3-methoxypropane is COCC(F)CBr.
What is the InChIKey of 1-bromo-2-fluoro-3-methoxypropane?
The InChIKey is ZIUYKMBIYOOUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrFO/c1-7-3-4(6)2-5/h4H,2-3H2,1H3.
What are the key properties of 1-bromo-2-fluoro-3-methoxypropane?
1-bromo-2-fluoro-3-methoxypropane has a molecular weight of 171.01 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-3-methoxypropane is sourced from PubChem (CID 178200085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).