1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane

C8H16BrFO — CID 122240035

IUPAC1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)OCCC(F)CBr
InChIInChI=1S/C8H16BrFO/c1-8(2,3)11-5-4-7(10)6-9/h7H,4-6H2,1-3H3
InChIKeyRPFHEWSSAYFWBP-UHFFFAOYSA-N
MW227.12 g/mol
LogP2.92
Rot. Bonds4

About 1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane

1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 122240035) has the molecular formula C8H16BrFO and a molecular weight of 227.12 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane
PubChem CID122240035
Molecular FormulaC8H16BrFO
Molecular Weight227.12 g/mol
Exact Mass226.04
IUPAC Name1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)OCCC(F)CBr
InChIInChI=1S/C8H16BrFO/c1-8(2,3)11-5-4-7(10)6-9/h7H,4-6H2,1-3H3
InChIKeyRPFHEWSSAYFWBP-UHFFFAOYSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.12
LogP ≤ 52.92
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-4-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of 1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane (CID 122240035) is 1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for 1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for 1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane is CC(C)(C)OCCC(F)CBr.
What is the InChIKey of 1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is RPFHEWSSAYFWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrFO/c1-8(2,3)11-5-4-7(10)6-9/h7H,4-6H2,1-3H3.
What are the key properties of 1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane?
1-bromo-2-fluoro-4-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 227.12 g/mol, XLogP of 2.92, 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-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 122240035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).