1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane

C6H7BrF6O — CID 98041577

IUPAC1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane
SMILESCC(F)(F)OCCC(F)(F)C(F)(F)Br
InChIInChI=1S/C6H7BrF6O/c1-4(8,9)14-3-2-5(10,11)6(7,12)13/h2-3H2,1H3
InChIKeySMNREWUQSJVYOY-UHFFFAOYSA-N
MW289.01 g/mol
LogP3.63
Rot. Bonds5

About 1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane

1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane (PubChem CID 98041577) has the molecular formula C6H7BrF6O and a molecular weight of 289.01 g/mol. Its IUPAC name is 1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane.

Molecular Properties

Compound Name1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane
PubChem CID98041577
Molecular FormulaC6H7BrF6O
Molecular Weight289.01 g/mol
Exact Mass287.96
IUPAC Name1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane
SMILESCC(F)(F)OCCC(F)(F)C(F)(F)Br
InChIInChI=1S/C6H7BrF6O/c1-4(8,9)14-3-2-5(10,11)6(7,12)13/h2-3H2,1H3
InChIKeySMNREWUQSJVYOY-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.01
LogP ≤ 53.63
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-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane?
The IUPAC name of 1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane (CID 98041577) is 1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane.
What is the SMILES notation for 1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane?
The canonical SMILES for 1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane is CC(F)(F)OCCC(F)(F)C(F)(F)Br.
What is the InChIKey of 1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane?
The InChIKey is SMNREWUQSJVYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF6O/c1-4(8,9)14-3-2-5(10,11)6(7,12)13/h2-3H2,1H3.
What are the key properties of 1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane?
1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane has a molecular weight of 289.01 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1,1-difluoroethoxy)-1,1,2,2-tetrafluorobutane is sourced from PubChem (CID 98041577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).