1-bromo-4-fluoro-4-methylpentane

C6H12BrF — CID 19966831

IUPAC1-bromo-4-fluoro-4-methylpentane
SMILESCC(C)(F)CCCBr
InChIInChI=1S/C6H12BrF/c1-6(2,8)4-3-5-7/h3-5H2,1-2H3
InChIKeyXXSNMYNIPQAVPJ-UHFFFAOYSA-N
MW183.06 g/mol
LogP2.91
Rot. Bonds3

About 1-bromo-4-fluoro-4-methylpentane

1-bromo-4-fluoro-4-methylpentane (PubChem CID 19966831) has the molecular formula C6H12BrF and a molecular weight of 183.06 g/mol. Its IUPAC name is 1-bromo-4-fluoro-4-methylpentane.

Molecular Properties

Compound Name1-bromo-4-fluoro-4-methylpentane
PubChem CID19966831
Molecular FormulaC6H12BrF
Molecular Weight183.06 g/mol
Exact Mass182.01
IUPAC Name1-bromo-4-fluoro-4-methylpentane
SMILESCC(C)(F)CCCBr
InChIInChI=1S/C6H12BrF/c1-6(2,8)4-3-5-7/h3-5H2,1-2H3
InChIKeyXXSNMYNIPQAVPJ-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.06
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-4-fluoro-4-methylpentane?
The IUPAC name of 1-bromo-4-fluoro-4-methylpentane (CID 19966831) is 1-bromo-4-fluoro-4-methylpentane.
What is the SMILES notation for 1-bromo-4-fluoro-4-methylpentane?
The canonical SMILES for 1-bromo-4-fluoro-4-methylpentane is CC(C)(F)CCCBr.
What is the InChIKey of 1-bromo-4-fluoro-4-methylpentane?
The InChIKey is XXSNMYNIPQAVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrF/c1-6(2,8)4-3-5-7/h3-5H2,1-2H3.
What are the key properties of 1-bromo-4-fluoro-4-methylpentane?
1-bromo-4-fluoro-4-methylpentane has a molecular weight of 183.06 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-4-methylpentane is sourced from PubChem (CID 19966831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).