4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride

C4ClF7O — CID 15564861

IUPAC4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride
SMILESO=C(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C4ClF7O/c5-4(11,12)3(9,10)2(7,8)1(6)13
InChIKeyILEAQWWTYMOAKO-UHFFFAOYSA-N
MW232.48 g/mol
LogP2.58
Rot. Bonds3

About 4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride

4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride (PubChem CID 15564861) has the molecular formula C4ClF7O and a molecular weight of 232.48 g/mol. Its IUPAC name is 4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride.

Molecular Properties

Compound Name4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride
PubChem CID15564861
Molecular FormulaC4ClF7O
Molecular Weight232.48 g/mol
Exact Mass231.95
IUPAC Name4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride
SMILESO=C(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C4ClF7O/c5-4(11,12)3(9,10)2(7,8)1(6)13
InChIKeyILEAQWWTYMOAKO-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.48
LogP ≤ 52.58
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride?
The IUPAC name of 4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride (CID 15564861) is 4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride.
What is the SMILES notation for 4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride?
The canonical SMILES for 4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride is O=C(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride?
The InChIKey is ILEAQWWTYMOAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4ClF7O/c5-4(11,12)3(9,10)2(7,8)1(6)13.
What are the key properties of 4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride?
4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride has a molecular weight of 232.48 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride is sourced from PubChem (CID 15564861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).