1-bromo-1-fluoro-1-propan-2-yloxybutane

C7H14BrFO — CID 22003101

IUPAC1-bromo-1-fluoro-1-propan-2-yloxybutane
SMILESCCCC(F)(Br)OC(C)C
InChIInChI=1S/C7H14BrFO/c1-4-5-7(8,9)10-6(2)3/h6H,4-5H2,1-3H3
InChIKeyXBITUGDSXLGTDW-UHFFFAOYSA-N
MW213.09 g/mol
LogP3.23
Rot. Bonds4

About 1-bromo-1-fluoro-1-propan-2-yloxybutane

1-bromo-1-fluoro-1-propan-2-yloxybutane (PubChem CID 22003101) has the molecular formula C7H14BrFO and a molecular weight of 213.09 g/mol. Its IUPAC name is 1-bromo-1-fluoro-1-propan-2-yloxybutane.

Molecular Properties

Compound Name1-bromo-1-fluoro-1-propan-2-yloxybutane
PubChem CID22003101
Molecular FormulaC7H14BrFO
Molecular Weight213.09 g/mol
Exact Mass212.02
IUPAC Name1-bromo-1-fluoro-1-propan-2-yloxybutane
SMILESCCCC(F)(Br)OC(C)C
InChIInChI=1S/C7H14BrFO/c1-4-5-7(8,9)10-6(2)3/h6H,4-5H2,1-3H3
InChIKeyXBITUGDSXLGTDW-UHFFFAOYSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.09
LogP ≤ 53.23
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-1-fluoro-1-propan-2-yloxybutane?
The IUPAC name of 1-bromo-1-fluoro-1-propan-2-yloxybutane (CID 22003101) is 1-bromo-1-fluoro-1-propan-2-yloxybutane.
What is the SMILES notation for 1-bromo-1-fluoro-1-propan-2-yloxybutane?
The canonical SMILES for 1-bromo-1-fluoro-1-propan-2-yloxybutane is CCCC(F)(Br)OC(C)C.
What is the InChIKey of 1-bromo-1-fluoro-1-propan-2-yloxybutane?
The InChIKey is XBITUGDSXLGTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrFO/c1-4-5-7(8,9)10-6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of 1-bromo-1-fluoro-1-propan-2-yloxybutane?
1-bromo-1-fluoro-1-propan-2-yloxybutane has a molecular weight of 213.09 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-fluoro-1-propan-2-yloxybutane is sourced from PubChem (CID 22003101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).