1-bromo-2-fluoro-4-methoxybutane

C5H10BrFO — CID 122239752

IUPAC1-bromo-2-fluoro-4-methoxybutane
SMILESCOCCC(F)CBr
InChIInChI=1S/C5H10BrFO/c1-8-3-2-5(7)4-6/h5H,2-4H2,1H3
InChIKeyIXJFDPSXYVCSCO-UHFFFAOYSA-N
MW185.04 g/mol
LogP1.76
Rot. Bonds4

About 1-bromo-2-fluoro-4-methoxybutane

1-bromo-2-fluoro-4-methoxybutane (PubChem CID 122239752) has the molecular formula C5H10BrFO and a molecular weight of 185.04 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-methoxybutane.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-methoxybutane
PubChem CID122239752
Molecular FormulaC5H10BrFO
Molecular Weight185.04 g/mol
Exact Mass183.99
IUPAC Name1-bromo-2-fluoro-4-methoxybutane
SMILESCOCCC(F)CBr
InChIInChI=1S/C5H10BrFO/c1-8-3-2-5(7)4-6/h5H,2-4H2,1H3
InChIKeyIXJFDPSXYVCSCO-UHFFFAOYSA-N
XLogP1.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.04
LogP ≤ 51.76
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

1-Bromo-4-methoxybutane
CID 521168
1-Bromo-3-methoxypropane
CID 524551
1-Bromo-4-ethoxybutane
CID 6427573
3-Bromo-1-methoxybutane
CID 23511183
1-Bromo-2-fluoro-3-methoxypropane
CID 178200085
1-Bromo-2-fluoro-3-methoxy-2-methylpropane
CID 162403320
1-Bromo-4-trifluoromethoxybutane
CID 58219573
1-(1-Bromoethoxy)-2-fluorobutane
CID 89464118
1-Bromo-1,2,3-trifluoro-3-methoxypropane
CID 89962351
(1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane
CID 146406650
2-Bromo-1-methoxybutane
CID 523992
1,1,3-Tribromo-3-ethoxy-1-fluoropropane
CID 101028017

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-methoxybutane?
The IUPAC name of 1-bromo-2-fluoro-4-methoxybutane (CID 122239752) is 1-bromo-2-fluoro-4-methoxybutane.
What is the SMILES notation for 1-bromo-2-fluoro-4-methoxybutane?
The canonical SMILES for 1-bromo-2-fluoro-4-methoxybutane is COCCC(F)CBr.
What is the InChIKey of 1-bromo-2-fluoro-4-methoxybutane?
The InChIKey is IXJFDPSXYVCSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrFO/c1-8-3-2-5(7)4-6/h5H,2-4H2,1H3.
What are the key properties of 1-bromo-2-fluoro-4-methoxybutane?
1-bromo-2-fluoro-4-methoxybutane has a molecular weight of 185.04 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-methoxybutane is sourced from PubChem (CID 122239752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).