1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane

C7H9BrF6O — CID 102722024

IUPAC1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane
SMILESFC(F)(F)C(OCCCCBr)C(F)(F)F
InChIInChI=1S/C7H9BrF6O/c8-3-1-2-4-15-5(6(9,10)11)7(12,13)14/h5H,1-4H2
InChIKeyZATLOIQNMHEOEE-UHFFFAOYSA-N
MW303.04 g/mol
LogP3.67
Rot. Bonds5

About 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane

1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane (PubChem CID 102722024) has the molecular formula C7H9BrF6O and a molecular weight of 303.04 g/mol. Its IUPAC name is 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane.

Molecular Properties

Compound Name1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane
PubChem CID102722024
Molecular FormulaC7H9BrF6O
Molecular Weight303.04 g/mol
Exact Mass301.97
IUPAC Name1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane
SMILESFC(F)(F)C(OCCCCBr)C(F)(F)F
InChIInChI=1S/C7H9BrF6O/c8-3-1-2-4-15-5(6(9,10)11)7(12,13)14/h5H,1-4H2
InChIKeyZATLOIQNMHEOEE-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.04
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane?
The IUPAC name of 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane (CID 102722024) is 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane.
What is the SMILES notation for 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane?
The canonical SMILES for 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane is FC(F)(F)C(OCCCCBr)C(F)(F)F.
What is the InChIKey of 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane?
The InChIKey is ZATLOIQNMHEOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF6O/c8-3-1-2-4-15-5(6(9,10)11)7(12,13)14/h5H,1-4H2.
What are the key properties of 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane?
1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane has a molecular weight of 303.04 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)butane is sourced from PubChem (CID 102722024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).