1-bromo-4-(trifluoromethoxy)butane

C5H8BrF3O — CID 58219573

IUPAC1-bromo-4-(trifluoromethoxy)butane
SMILESFC(F)(F)OCCCCBr
InChIInChI=1S/C5H8BrF3O/c6-3-1-2-4-10-5(7,8)9/h1-4H2
InChIKeyHKKOJZGTHCZIBZ-UHFFFAOYSA-N
MW221.02 g/mol
LogP2.70
Rot. Bonds4

About 1-bromo-4-(trifluoromethoxy)butane

1-bromo-4-(trifluoromethoxy)butane (PubChem CID 58219573) has the molecular formula C5H8BrF3O and a molecular weight of 221.02 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethoxy)butane.

Molecular Properties

Compound Name1-bromo-4-(trifluoromethoxy)butane
PubChem CID58219573
Molecular FormulaC5H8BrF3O
Molecular Weight221.02 g/mol
Exact Mass219.97
IUPAC Name1-bromo-4-(trifluoromethoxy)butane
SMILESFC(F)(F)OCCCCBr
InChIInChI=1S/C5H8BrF3O/c6-3-1-2-4-10-5(7,8)9/h1-4H2
InChIKeyHKKOJZGTHCZIBZ-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.02
LogP ≤ 52.70
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-(trifluoromethoxy)butane?
The IUPAC name of 1-bromo-4-(trifluoromethoxy)butane (CID 58219573) is 1-bromo-4-(trifluoromethoxy)butane.
What is the SMILES notation for 1-bromo-4-(trifluoromethoxy)butane?
The canonical SMILES for 1-bromo-4-(trifluoromethoxy)butane is FC(F)(F)OCCCCBr.
What is the InChIKey of 1-bromo-4-(trifluoromethoxy)butane?
The InChIKey is HKKOJZGTHCZIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrF3O/c6-3-1-2-4-10-5(7,8)9/h1-4H2.
What are the key properties of 1-bromo-4-(trifluoromethoxy)butane?
1-bromo-4-(trifluoromethoxy)butane has a molecular weight of 221.02 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(trifluoromethoxy)butane is sourced from PubChem (CID 58219573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).