4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane

C5H5BrF6 — CID 2777998

IUPAC4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane
SMILESFC(F)(F)C(CCBr)C(F)(F)F
InChIInChI=1S/C5H5BrF6/c6-2-1-3(4(7,8)9)5(10,11)12/h3H,1-2H2
InChIKeyYYQXPSJUSBJZJI-UHFFFAOYSA-N
MW258.99 g/mol
LogP3.51
Rot. Bonds2

About 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane

4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane (PubChem CID 2777998) has the molecular formula C5H5BrF6 and a molecular weight of 258.99 g/mol. Its IUPAC name is 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane
PubChem CID2777998
Molecular FormulaC5H5BrF6
Molecular Weight258.99 g/mol
Exact Mass257.95
IUPAC Name4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane
SMILESFC(F)(F)C(CCBr)C(F)(F)F
InChIInChI=1S/C5H5BrF6/c6-2-1-3(4(7,8)9)5(10,11)12/h3H,1-2H2
InChIKeyYYQXPSJUSBJZJI-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.99
LogP ≤ 53.51
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 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane?
The IUPAC name of 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane (CID 2777998) is 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane.
What is the SMILES notation for 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane?
The canonical SMILES for 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane is FC(F)(F)C(CCBr)C(F)(F)F.
What is the InChIKey of 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane?
The InChIKey is YYQXPSJUSBJZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrF6/c6-2-1-3(4(7,8)9)5(10,11)12/h3H,1-2H2.
What are the key properties of 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane?
4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane has a molecular weight of 258.99 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1,1-trifluoro-2-(trifluoromethyl)butane is sourced from PubChem (CID 2777998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).