2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one

C6ClF11O — CID 12824685

IUPAC2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one
SMILESO=C(C(F)(F)C(F)(F)F)C(Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6ClF11O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18
InChIKeyAGIDPKBYYVHLOG-UHFFFAOYSA-N
MW332.50 g/mol
LogP3.86
Rot. Bonds2

About 2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one

2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one (PubChem CID 12824685) has the molecular formula C6ClF11O and a molecular weight of 332.50 g/mol. Its IUPAC name is 2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one.

Molecular Properties

Compound Name2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one
PubChem CID12824685
Molecular FormulaC6ClF11O
Molecular Weight332.50 g/mol
Exact Mass331.95
IUPAC Name2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one
SMILESO=C(C(F)(F)C(F)(F)F)C(Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6ClF11O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18
InChIKeyAGIDPKBYYVHLOG-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 53.86
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-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one?
The IUPAC name of 2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one (CID 12824685) is 2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one.
What is the SMILES notation for 2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one?
The canonical SMILES for 2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one is O=C(C(F)(F)C(F)(F)F)C(Cl)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one?
The InChIKey is AGIDPKBYYVHLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6ClF11O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18.
What are the key properties of 2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one?
2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one has a molecular weight of 332.50 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentan-3-one is sourced from PubChem (CID 12824685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).