1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane

C6H4BrF9O — CID 151148587

IUPAC1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)OCCBr
InChIInChI=1S/C6H4BrF9O/c7-1-2-17-6(15,16)4(10,11)3(8,9)5(12,13)14/h1-2H2
InChIKeyMXSUXRDXTFJTSO-UHFFFAOYSA-N
MW342.98 g/mol
LogP3.82
Rot. Bonds5

About 1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane

1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane (PubChem CID 151148587) has the molecular formula C6H4BrF9O and a molecular weight of 342.98 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane.

Molecular Properties

Compound Name1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane
PubChem CID151148587
Molecular FormulaC6H4BrF9O
Molecular Weight342.98 g/mol
Exact Mass341.93
IUPAC Name1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)OCCBr
InChIInChI=1S/C6H4BrF9O/c7-1-2-17-6(15,16)4(10,11)3(8,9)5(12,13)14/h1-2H2
InChIKeyMXSUXRDXTFJTSO-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.98
LogP ≤ 53.82
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-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The IUPAC name of 1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane (CID 151148587) is 1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane.
What is the SMILES notation for 1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The canonical SMILES for 1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OCCBr.
What is the InChIKey of 1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The InChIKey is MXSUXRDXTFJTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF9O/c7-1-2-17-6(15,16)4(10,11)3(8,9)5(12,13)14/h1-2H2.
What are the key properties of 1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane?
1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane has a molecular weight of 342.98 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-1,1,2,2,3,3,4,4,4-nonafluorobutane is sourced from PubChem (CID 151148587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).