3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride

C4Br2ClF5O — CID 14533537

IUPAC3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride
SMILESO=C(Cl)C(F)(F)C(F)(Br)C(F)(F)Br
InChIInChI=1S/C4Br2ClF5O/c5-3(10,4(6,11)12)2(8,9)1(7)13
InChIKeyUQBKGDRTYHZFME-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.44
Rot. Bonds3

About 3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride

3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride (PubChem CID 14533537) has the molecular formula C4Br2ClF5O and a molecular weight of 354.29 g/mol. Its IUPAC name is 3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride.

Molecular Properties

Compound Name3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride
PubChem CID14533537
Molecular FormulaC4Br2ClF5O
Molecular Weight354.29 g/mol
Exact Mass351.79
IUPAC Name3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride
SMILESO=C(Cl)C(F)(F)C(F)(Br)C(F)(F)Br
InChIInChI=1S/C4Br2ClF5O/c5-3(10,4(6,11)12)2(8,9)1(7)13
InChIKeyUQBKGDRTYHZFME-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride?
The IUPAC name of 3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride (CID 14533537) is 3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride.
What is the SMILES notation for 3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride?
The canonical SMILES for 3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride is O=C(Cl)C(F)(F)C(F)(Br)C(F)(F)Br.
What is the InChIKey of 3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride?
The InChIKey is UQBKGDRTYHZFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Br2ClF5O/c5-3(10,4(6,11)12)2(8,9)1(7)13.
What are the key properties of 3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride?
3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride has a molecular weight of 354.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride is sourced from PubChem (CID 14533537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).