2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone

C6H6BrF4NO — CID 130631721

IUPAC2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone
SMILESO=C(CBr)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C6H6BrF4NO/c7-1-4(13)12-2-5(8,9)6(10,11)3-12/h1-3H2
InChIKeyTYOQMWVSCXUQHT-UHFFFAOYSA-N
MW264.02 g/mol
LogP1.49
Rot. Bonds1

About 2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone

2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone (PubChem CID 130631721) has the molecular formula C6H6BrF4NO and a molecular weight of 264.02 g/mol. Its IUPAC name is 2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone
PubChem CID130631721
Molecular FormulaC6H6BrF4NO
Molecular Weight264.02 g/mol
Exact Mass262.96
IUPAC Name2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone
SMILESO=C(CBr)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C6H6BrF4NO/c7-1-4(13)12-2-5(8,9)6(10,11)3-12/h1-3H2
InChIKeyTYOQMWVSCXUQHT-UHFFFAOYSA-N
XLogP1.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.02
LogP ≤ 51.49
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 2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone (CID 130631721) is 2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone is O=C(CBr)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone?
The InChIKey is TYOQMWVSCXUQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF4NO/c7-1-4(13)12-2-5(8,9)6(10,11)3-12/h1-3H2.
What are the key properties of 2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone?
2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone has a molecular weight of 264.02 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone is sourced from PubChem (CID 130631721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).