1-bromo-4-(2,2,2-trifluoroethoxy)butane

C6H10BrF3O — CID 43165182

IUPAC1-bromo-4-(2,2,2-trifluoroethoxy)butane
SMILESFC(F)(F)COCCCCBr
InChIInChI=1S/C6H10BrF3O/c7-3-1-2-4-11-5-6(8,9)10/h1-5H2
InChIKeyRTKVCNTVJPWVBY-UHFFFAOYSA-N
MW235.04 g/mol
LogP2.74
Rot. Bonds5

About 1-bromo-4-(2,2,2-trifluoroethoxy)butane

1-bromo-4-(2,2,2-trifluoroethoxy)butane (PubChem CID 43165182) has the molecular formula C6H10BrF3O and a molecular weight of 235.04 g/mol. Its IUPAC name is 1-bromo-4-(2,2,2-trifluoroethoxy)butane.

Molecular Properties

Compound Name1-bromo-4-(2,2,2-trifluoroethoxy)butane
PubChem CID43165182
Molecular FormulaC6H10BrF3O
Molecular Weight235.04 g/mol
Exact Mass233.99
IUPAC Name1-bromo-4-(2,2,2-trifluoroethoxy)butane
SMILESFC(F)(F)COCCCCBr
InChIInChI=1S/C6H10BrF3O/c7-3-1-2-4-11-5-6(8,9)10/h1-5H2
InChIKeyRTKVCNTVJPWVBY-UHFFFAOYSA-N
XLogP2.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.04
LogP ≤ 52.74
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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Related Compounds

1-Bromo-4-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]butane
CID 53428088
1-Bromo-3-(trifluoromethoxy)propane
CID 53255476
1-(2-Bromo-1,1,2-trifluoroethoxy)propane
CID 134920416
1-(2-Bromo-1,1-difluoroethoxy)propane
CID 134920415
1-(2,2-Dibromo-1,1-difluoroethoxy)propane
CID 134922201
1-Bromo-5-(2-fluoroethoxy)pentane
CID 10889229
3-(4-(Nonafluorobutoxy)-2,2,3,3,4,4-hexafluorobutoxy)propyl bromide
CID 21225322
2-Bromo-2,3,3-trifluorooxolane
CID 23160028
1-Bromo-3-(2,2,2-trifluoroethoxy)propane
CID 43135433
1,2-Dibromo-3-ethoxy-1,1-difluoropropane
CID 53993859
1-Bromo-4-trifluoromethoxybutane
CID 58219573
2-(3-Bromopropoxy)-1,1,1,2,3,3,3-heptafluoropropane
CID 59689354

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2,2-trifluoroethoxy)butane?
The IUPAC name of 1-bromo-4-(2,2,2-trifluoroethoxy)butane (CID 43165182) is 1-bromo-4-(2,2,2-trifluoroethoxy)butane.
What is the SMILES notation for 1-bromo-4-(2,2,2-trifluoroethoxy)butane?
The canonical SMILES for 1-bromo-4-(2,2,2-trifluoroethoxy)butane is FC(F)(F)COCCCCBr.
What is the InChIKey of 1-bromo-4-(2,2,2-trifluoroethoxy)butane?
The InChIKey is RTKVCNTVJPWVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrF3O/c7-3-1-2-4-11-5-6(8,9)10/h1-5H2.
What are the key properties of 1-bromo-4-(2,2,2-trifluoroethoxy)butane?
1-bromo-4-(2,2,2-trifluoroethoxy)butane has a molecular weight of 235.04 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2,2-trifluoroethoxy)butane is sourced from PubChem (CID 43165182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).