1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane

C8H12BrF3O — CID 82795388

IUPAC1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane
SMILESFC(F)(F)CCCOC1CC(Br)C1
InChIInChI=1S/C8H12BrF3O/c9-6-4-7(5-6)13-3-1-2-8(10,11)12/h6-7H,1-5H2
InChIKeyRYUQXNOOKHVIGE-UHFFFAOYSA-N
MW261.08 g/mol
LogP3.27
Rot. Bonds4

About 1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane

1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane (PubChem CID 82795388) has the molecular formula C8H12BrF3O and a molecular weight of 261.08 g/mol. Its IUPAC name is 1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane.

Molecular Properties

Compound Name1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane
PubChem CID82795388
Molecular FormulaC8H12BrF3O
Molecular Weight261.08 g/mol
Exact Mass260.00
IUPAC Name1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane
SMILESFC(F)(F)CCCOC1CC(Br)C1
InChIInChI=1S/C8H12BrF3O/c9-6-4-7(5-6)13-3-1-2-8(10,11)12/h6-7H,1-5H2
InChIKeyRYUQXNOOKHVIGE-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.08
LogP ≤ 53.27
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-3-(4,4,4-trifluorobutoxy)cyclobutane?
The IUPAC name of 1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane (CID 82795388) is 1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane.
What is the SMILES notation for 1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane?
The canonical SMILES for 1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane is FC(F)(F)CCCOC1CC(Br)C1.
What is the InChIKey of 1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane?
The InChIKey is RYUQXNOOKHVIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF3O/c9-6-4-7(5-6)13-3-1-2-8(10,11)12/h6-7H,1-5H2.
What are the key properties of 1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane?
1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane has a molecular weight of 261.08 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane is sourced from PubChem (CID 82795388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).