1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane

C7H7BrF8O — CID 172708208

IUPAC1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane
SMILESCC(C)OC(F)(Br)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7BrF8O/c1-3(2)17-6(8,13)4(9,10)5(11,12)7(14,15)16/h3H,1-2H3
InChIKeyDWRDSKIXIBSDIR-UHFFFAOYSA-N
MW339.02 g/mol
LogP4.26
Rot. Bonds4

About 1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane

1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane (PubChem CID 172708208) has the molecular formula C7H7BrF8O and a molecular weight of 339.02 g/mol. Its IUPAC name is 1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane.

Molecular Properties

Compound Name1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane
PubChem CID172708208
Molecular FormulaC7H7BrF8O
Molecular Weight339.02 g/mol
Exact Mass337.96
IUPAC Name1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane
SMILESCC(C)OC(F)(Br)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7BrF8O/c1-3(2)17-6(8,13)4(9,10)5(11,12)7(14,15)16/h3H,1-2H3
InChIKeyDWRDSKIXIBSDIR-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.02
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane?
The IUPAC name of 1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane (CID 172708208) is 1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane.
What is the SMILES notation for 1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane?
The canonical SMILES for 1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane is CC(C)OC(F)(Br)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane?
The InChIKey is DWRDSKIXIBSDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF8O/c1-3(2)17-6(8,13)4(9,10)5(11,12)7(14,15)16/h3H,1-2H3.
What are the key properties of 1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane?
1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane has a molecular weight of 339.02 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,2,2,3,3,4,4,4-octafluoro-1-propan-2-yloxybutane is sourced from PubChem (CID 172708208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).